2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide

C25H31ClN2O2 — CID 46259450

IUPAC2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
SMILESCC(C)CCNC(=O)C1(C)CCc2ccccc2C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C25H31ClN2O2/c1-18(2)13-16-27-24(30)25(3)15-12-20-6-4-5-7-22(20)23(29)28(25)17-14-19-8-10-21(26)11-9-19/h4-11,18H,12-17H2,1-3H3,(H,27,30)
InChIKeyGQQVWANFCWESIP-UHFFFAOYSA-N
MW426.99 g/mol
LogP4.89
Rot. Bonds7

About 2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide

2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide (PubChem CID 46259450) has the molecular formula C25H31ClN2O2 and a molecular weight of 426.99 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
PubChem CID46259450
Molecular FormulaC25H31ClN2O2
Molecular Weight426.99 g/mol
Exact Mass426.21
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
SMILESCC(C)CCNC(=O)C1(C)CCc2ccccc2C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C25H31ClN2O2/c1-18(2)13-16-27-24(30)25(3)15-12-20-6-4-5-7-22(20)23(29)28(25)17-14-19-8-10-21(26)11-9-19/h4-11,18H,12-17H2,1-3H3,(H,27,30)
InChIKeyGQQVWANFCWESIP-UHFFFAOYSA-N
XLogP4.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.99
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-2-[(2-chlorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
CID 92867325
(2R)-2-methyl-N-(3-methylbutyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 92734308
2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
CID 71161441
(2S)-2-methyl-N-(3-methylbutyl)-5-oxo-1-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 92734293
(3R)-2-(3,5-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
CID 92867333
2-(2,4-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
CID 46259459
2-methyl-N,1-bis(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
CID 46247100
4-methyl-N-(3-methylbutyl)-2-oxo-3-(2-phenylethyl)-3-azabicyclo[5.4.1]dodeca-8,10-diene-4-carboxamide
CID 143555889
(2R)-N-(2-methoxyethyl)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 92731008
N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 20905716
(3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-(3-methylbutyl)-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089557
12-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)-11-oxo-6,13-dihydrobenzo[c][1,6]benzoxazonine-13-carboxamide
CID 71161946

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide (CID 46259450) is 2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide is CC(C)CCNC(=O)C1(C)CCc2ccccc2C(=O)N1CCc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide?
The InChIKey is GQQVWANFCWESIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O2/c1-18(2)13-16-27-24(30)25(3)15-12-20-6-4-5-7-22(20)23(29)28(25)17-14-19-8-10-21(26)11-9-19/h4-11,18H,12-17H2,1-3H3,(H,27,30).
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide?
2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide has a molecular weight of 426.99 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide is sourced from PubChem (CID 46259450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).