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108717-59-5 molecular structure
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N-(4-aminophenyl)-2-(phenylformamido)acetamide

ChemBase ID: 40425
Molecular Formular: C15H15N3O2
Molecular Mass: 269.2985
Monoisotopic Mass: 269.11642674
SMILES and InChIs

SMILES:
C(=O)(NCC(=O)Nc1ccc(N)cc1)c1ccccc1
Canonical SMILES:
O=C(Nc1ccc(cc1)N)CNC(=O)c1ccccc1
InChI:
InChI=1S/C15H15N3O2/c16-12-6-8-13(9-7-12)18-14(19)10-17-15(20)11-4-2-1-3-5-11/h1-9H,10,16H2,(H,17,20)(H,18,19)
InChIKey:
LQXUAYGZHHVIIL-UHFFFAOYSA-N

Cite this record

CBID:40425 http://www.chembase.cn/molecule-40425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-aminophenyl)-2-(phenylformamido)acetamide
IUPAC Traditional name
N-(4-aminophenyl)-2-(phenylformamido)acetamide
Synonyms
N-[2-(4-Aminoanilino)-2-oxoethyl]-benzenecarboxamide
N-[2-(4-aminoanilino)-2-oxoethyl]benzenecarboxamide
CAS Number
108717-59-5
MDL Number
MFCD00172388
PubChem SID
162045188
PubChem CID
2763484

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763484 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 1.1208152 
LogD (pH = 7.4) 1.1307926  Log P 1.1309215 
Molar Refractivity 79.0954 cm3 Polarizability 28.774765 Å3
Polar Surface Area 84.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 14.296341 
H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
228 - 230 °C expand Show data source
228-230°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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