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936498-13-4 molecular structure
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benzyl N-methyl-N-[1-(4-phenylphenyl)-2-(pyrrolidin-1-yl)ethyl]carbamate

ChemBase ID: 804703
Molecular Formular: C27H30N2O2
Molecular Mass: 414.5393
Monoisotopic Mass: 414.23072821
SMILES and InChIs

SMILES:
N(C(=O)OCc1ccccc1)(C)C(CN1CCCC1)c1ccc(cc1)c1ccccc1
Canonical SMILES:
O=C(N(C(c1ccc(cc1)c1ccccc1)CN1CCCC1)C)OCc1ccccc1
InChI:
InChI=1S/C27H30N2O2/c1-28(27(30)31-21-22-10-4-2-5-11-22)26(20-29-18-8-9-19-29)25-16-14-24(15-17-25)23-12-6-3-7-13-23/h2-7,10-17,26H,8-9,18-21H2,1H3
InChIKey:
CKHDLPVAQQRVJM-UHFFFAOYSA-N

Cite this record

CBID:804703 http://www.chembase.cn/molecule-804703.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-methyl-N-[1-(4-phenylphenyl)-2-(pyrrolidin-1-yl)ethyl]carbamate
IUPAC Traditional name
benzyl N-methyl-N-[1-(4-phenylphenyl)-2-(pyrrolidin-1-yl)ethyl]carbamate
Synonyms
(1-BIPHENYL-4-YL-2-PYRROLIDIN-1-YL-ETHYL)-METHYL-CARBAMIC ACID BENZYL ESTER
CAS Number
936498-13-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21848 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21848 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) 2.6781936  LogD (pH = 7.4) 4.4139304 
Log P 5.6167355  Molar Refractivity 125.4746 cm3
Polarizability 50.22482 Å3 Polar Surface Area 32.78 Å2
Rotatable Bonds Lipinski's Rule of Five false 

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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