4-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-[3-(4-chlorophenyl)propyl]-N-methyl-4-oxobutanamide

C26H31ClN2O3 — CID 163683996

IUPAC4-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-[3-(4-chlorophenyl)propyl]-N-methyl-4-oxobutanamide
SMILESCC(=O)N1CCc2ccc(C(=O)CCC(=O)N(C)CCCc3ccc(Cl)cc3)cc2CC1
InChIInChI=1S/C26H31ClN2O3/c1-19(30)29-16-13-21-7-8-23(18-22(21)14-17-29)25(31)11-12-26(32)28(2)15-3-4-20-5-9-24(27)10-6-20/h5-10,18H,3-4,11-17H2,1-2H3
InChIKeyJNFMUWOLWZIEJG-UHFFFAOYSA-N
MW455.00 g/mol
LogP4.34
Rot. Bonds8

About 4-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-[3-(4-chlorophenyl)propyl]-N-methyl-4-oxobutanamide

4-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-[3-(4-chlorophenyl)propyl]-N-methyl-4-oxobutanamide (PubChem CID 163683996) has the molecular formula C26H31ClN2O3 and a molecular weight of 455.00 g/mol. Its IUPAC name is 4-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-[3-(4-chlorophenyl)propyl]-N-methyl-4-oxobutanamide.

Molecular Properties

Compound Name4-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-[3-(4-chlorophenyl)propyl]-N-methyl-4-oxobutanamide
PubChem CID163683996
Molecular FormulaC26H31ClN2O3
Molecular Weight455.00 g/mol
Exact Mass454.20
IUPAC Name4-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-[3-(4-chlorophenyl)propyl]-N-methyl-4-oxobutanamide
SMILESCC(=O)N1CCc2ccc(C(=O)CCC(=O)N(C)CCCc3ccc(Cl)cc3)cc2CC1
InChIInChI=1S/C26H31ClN2O3/c1-19(30)29-16-13-21-7-8-23(18-22(21)14-17-29)25(31)11-12-26(32)28(2)15-3-4-20-5-9-24(27)10-6-20/h5-10,18H,3-4,11-17H2,1-2H3
InChIKeyJNFMUWOLWZIEJG-UHFFFAOYSA-N
XLogP4.34
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.00
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-[3-(4-chlorophenyl)propyl]-N-methyl-4-oxobutanamide with MolForge

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Related Compounds

1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperidin-1-yl]butan-1-one
CID 21108056
N,N-dimethyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 82121263
1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-ethylpiperazin-1-yl)butan-1-one
CID 57403265
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 55551472
3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid
CID 82224338
1-(7-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 143342026
N-[(4-chlorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 30855920
N-[(5-bromo-2-fluorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-methyl-4-oxobutanamide
CID 55580795
2-(4-acetylpiperazin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 110368694
3-[3-(4-chlorophenyl)propyl-methylamino]propanoic acid
CID 19776431
N-[4-[2,3-dihydro-1H-indene-5-carbonyl(methyl)amino]butyl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 86971881
2-(2,3-dihydro-1H-inden-5-yl)-N-methyl-N-(4-phenylbutyl)acetamide
CID 112837369

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-[3-(4-chlorophenyl)propyl]-N-methyl-4-oxobutanamide?
The IUPAC name of 4-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-[3-(4-chlorophenyl)propyl]-N-methyl-4-oxobutanamide (CID 163683996) is 4-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-[3-(4-chlorophenyl)propyl]-N-methyl-4-oxobutanamide.
What is the SMILES notation for 4-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-[3-(4-chlorophenyl)propyl]-N-methyl-4-oxobutanamide?
The canonical SMILES for 4-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-[3-(4-chlorophenyl)propyl]-N-methyl-4-oxobutanamide is CC(=O)N1CCc2ccc(C(=O)CCC(=O)N(C)CCCc3ccc(Cl)cc3)cc2CC1.
What is the InChIKey of 4-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-[3-(4-chlorophenyl)propyl]-N-methyl-4-oxobutanamide?
The InChIKey is JNFMUWOLWZIEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O3/c1-19(30)29-16-13-21-7-8-23(18-22(21)14-17-29)25(31)11-12-26(32)28(2)15-3-4-20-5-9-24(27)10-6-20/h5-10,18H,3-4,11-17H2,1-2H3.
What are the key properties of 4-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-[3-(4-chlorophenyl)propyl]-N-methyl-4-oxobutanamide?
4-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-[3-(4-chlorophenyl)propyl]-N-methyl-4-oxobutanamide has a molecular weight of 455.00 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-[3-(4-chlorophenyl)propyl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 163683996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).