2-(2,4-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide

C25H32N2O4 — CID 46259459

IUPAC2-(2,4-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
SMILESCOc1ccc(N2C(=O)c3ccccc3CCC2(C)C(=O)NCCC(C)C)c(OC)c1
InChIInChI=1S/C25H32N2O4/c1-17(2)13-15-26-24(29)25(3)14-12-18-8-6-7-9-20(18)23(28)27(25)21-11-10-19(30-4)16-22(21)31-5/h6-11,16-17H,12-15H2,1-5H3,(H,26,29)
InChIKeyLMAZAGBZRUAJQH-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.22
Rot. Bonds7

About 2-(2,4-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide

2-(2,4-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide (PubChem CID 46259459) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
PubChem CID46259459
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name2-(2,4-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
SMILESCOc1ccc(N2C(=O)c3ccccc3CCC2(C)C(=O)NCCC(C)C)c(OC)c1
InChIInChI=1S/C25H32N2O4/c1-17(2)13-15-26-24(29)25(3)14-12-18-8-6-7-9-20(18)23(28)27(25)21-11-10-19(30-4)16-22(21)31-5/h6-11,16-17H,12-15H2,1-5H3,(H,26,29)
InChIKeyLMAZAGBZRUAJQH-UHFFFAOYSA-N
XLogP4.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-2-(3,5-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
CID 92867333
2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
CID 71161441
(2S)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
CID 92734332
(3S)-2-[(2-chlorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
CID 92867325
2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
CID 46259450
(3R)-2-(2-methoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740068
2-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273189
2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120630
(3R)-2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089332
(3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-(3-methylbutyl)-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089557
(2S)-4-(benzenesulfonyl)-1-(2-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742500
3-cyano-1-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrole-2-carboxamide
CID 42748453

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide (CID 46259459) is 2-(2,4-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide is COc1ccc(N2C(=O)c3ccccc3CCC2(C)C(=O)NCCC(C)C)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide?
The InChIKey is LMAZAGBZRUAJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-17(2)13-15-26-24(29)25(3)14-12-18-8-6-7-9-20(18)23(28)27(25)21-11-10-19(30-4)16-22(21)31-5/h6-11,16-17H,12-15H2,1-5H3,(H,26,29).
What are the key properties of 2-(2,4-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide?
2-(2,4-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide has a molecular weight of 424.54 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide is sourced from PubChem (CID 46259459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).