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

C24H29ClN2O2 — CID 92867325

IUPAC(3S)-2-[(2-chlorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@]1(C)CCc2ccccc2C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C24H29ClN2O2/c1-17(2)13-15-26-23(29)24(3)14-12-18-8-4-6-10-20(18)22(28)27(24)16-19-9-5-7-11-21(19)25/h4-11,17H,12-16H2,1-3H3,(H,26,29)/t24-/m0/s1
InChIKeyXIUPTRVHKNDOLL-DEOSSOPVSA-N
MW412.96 g/mol
LogP4.85
Rot. Bonds6

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

(3S)-2-[(2-chlorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide (PubChem CID 92867325) has the molecular formula C24H29ClN2O2 and a molecular weight of 412.96 g/mol. Its IUPAC name is (3S)-2-[(2-chlorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2-chlorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
PubChem CID92867325
Molecular FormulaC24H29ClN2O2
Molecular Weight412.96 g/mol
Exact Mass412.19
IUPAC Name(3S)-2-[(2-chlorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@]1(C)CCc2ccccc2C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C24H29ClN2O2/c1-17(2)13-15-26-23(29)24(3)14-12-18-8-4-6-10-20(18)22(28)27(24)16-19-9-5-7-11-21(19)25/h4-11,17H,12-16H2,1-3H3,(H,26,29)/t24-/m0/s1
InChIKeyXIUPTRVHKNDOLL-DEOSSOPVSA-N
XLogP4.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
CID 46259450
2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
CID 71161441
(3R)-2-(3,5-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
CID 92867333
2-tert-butyl-5-[(2-chlorophenyl)methyl]-6-methyl-N-(3-methylbutyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 50757248
(2S)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 92730973
2-(2,4-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
CID 46259459
1-N'-[(2-chlorophenyl)methyl]-1-N-(3-methylbutyl)cyclopropane-1,1-dicarboxamide
CID 108975947
(3S)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92668043
(2R)-2-methyl-N-(3-methylbutyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 92734308
(2S)-1-[(2-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 92656011
2-methyl-N,1-bis(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
CID 46247100
(2S)-2-methyl-N-(3-methylbutyl)-5-oxo-1-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 92734293

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2-chlorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide?
The IUPAC name of (3S)-2-[(2-chlorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide (CID 92867325) is (3S)-2-[(2-chlorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2-chlorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide?
The canonical SMILES for (3S)-2-[(2-chlorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide is CC(C)CCNC(=O)[C@]1(C)CCc2ccccc2C(=O)N1Cc1ccccc1Cl.
What is the InChIKey of (3S)-2-[(2-chlorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide?
The InChIKey is XIUPTRVHKNDOLL-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H29ClN2O2/c1-17(2)13-15-26-23(29)24(3)14-12-18-8-4-6-10-20(18)22(28)27(24)16-19-9-5-7-11-21(19)25/h4-11,17H,12-16H2,1-3H3,(H,26,29)/t24-/m0/s1.
What are the key properties of (3S)-2-[(2-chlorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide?
(3S)-2-[(2-chlorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide has a molecular weight of 412.96 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2-chlorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide is sourced from PubChem (CID 92867325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).