N-[2-(2-chlorophenyl)ethyl]-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide

C21H23ClN2O — CID 166370560

IUPACN-[2-(2-chlorophenyl)ethyl]-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ccc(C23CC2CN(C(=O)NCCc2ccccc2Cl)C3)cc1
InChIInChI=1S/C21H23ClN2O/c1-15-6-8-17(9-7-15)21-12-18(21)13-24(14-21)20(25)23-11-10-16-4-2-3-5-19(16)22/h2-9,18H,10-14H2,1H3,(H,23,25)
InChIKeyYIVUSWZMPPWXQL-UHFFFAOYSA-N
MW354.88 g/mol
LogP4.17
Rot. Bonds4

About N-[2-(2-chlorophenyl)ethyl]-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide

N-[2-(2-chlorophenyl)ethyl]-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166370560) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166370560
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ccc(C23CC2CN(C(=O)NCCc2ccccc2Cl)C3)cc1
InChIInChI=1S/C21H23ClN2O/c1-15-6-8-17(9-7-15)21-12-18(21)13-24(14-21)20(25)23-11-10-16-4-2-3-5-19(16)22/h2-9,18H,10-14H2,1H3,(H,23,25)
InChIKeyYIVUSWZMPPWXQL-UHFFFAOYSA-N
XLogP4.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-(2-chlorophenyl)ethyl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 156608867
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N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60595547
N-[2-(2-chlorophenyl)ethyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 60595878
tert-butyl 4-[2-(2-chlorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 108900441
1-[(2-chlorophenyl)methyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108891006
N-[2-(2-chlorophenyl)ethyl]-2-[(2R)-2-methylmorpholin-4-yl]-2-oxoacetamide
CID 125141809
1-[2-(2-chlorophenyl)ethyl]-3-[(2-methylphenyl)methyl]urea
CID 60595877
(3R)-3-(2-methyl-1,3-dioxolan-2-yl)-N-[2-(2-methylphenyl)ethyl]piperidine-1-carboxamide
CID 97350793
(2S)-2-amino-N-[2-(2-chlorophenyl)ethyl]propanamide
CID 94684847
(5R)-3-ethyl-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane
CID 90777367
N-[(2-chlorophenyl)methyl]-3,5-dimethylpiperidine-1-carboxamide
CID 108897666

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)ethyl]-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166370560) is N-[2-(2-chlorophenyl)ethyl]-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1ccc(C23CC2CN(C(=O)NCCc2ccccc2Cl)C3)cc1.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is YIVUSWZMPPWXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-15-6-8-17(9-7-15)21-12-18(21)13-24(14-21)20(25)23-11-10-16-4-2-3-5-19(16)22/h2-9,18H,10-14H2,1H3,(H,23,25).
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide?
N-[2-(2-chlorophenyl)ethyl]-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 354.88 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)ethyl]-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166370560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).