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885270-17-7 molecular structure
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tert-butyl 4-(4-carbamimidoylphenyl)piperazine-1-carboxylate

ChemBase ID: 812910
Molecular Formular: C16H24N4O2
Molecular Mass: 304.38736
Monoisotopic Mass: 304.18992603
SMILES and InChIs

SMILES:
C1CN(CCN1C(=O)OC(C)(C)C)c1ccc(cc1)C(=N)N
Canonical SMILES:
O=C(N1CCN(CC1)c1ccc(cc1)C(=N)N)OC(C)(C)C
InChI:
InChI=1S/C16H24N4O2/c1-16(2,3)22-15(21)20-10-8-19(9-11-20)13-6-4-12(5-7-13)14(17)18/h4-7H,8-11H2,1-3H3,(H3,17,18)
InChIKey:
CHEGVGMHYBAEPA-UHFFFAOYSA-N

Cite this record

CBID:812910 http://www.chembase.cn/molecule-812910.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(4-carbamimidoylphenyl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(4-carbamimidoylphenyl)piperazine-1-carboxylate
Synonyms
1-BOC-4-(4-CARBAMIMIDOYL-PHENYL)-PIPERAZINE
CAS Number
885270-17-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33676 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33676 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.66645265  LogD (pH = 7.4) -0.6655416 
Log P 1.7490228  Molar Refractivity 97.9096 cm3
Polarizability 32.910397 Å3 Polar Surface Area 82.65 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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