4-oxo-N-(4-phenylbutyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;hydrochloride

C24H31ClN2O2 — CID 21108353

IUPAC4-oxo-N-(4-phenylbutyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;hydrochloride
SMILESCl.O=C(CCC(=O)c1ccc2c(c1)CCNCC2)NCCCCc1ccccc1
InChIInChI=1S/C24H30N2O2.ClH/c27-23(22-10-9-20-13-16-25-17-14-21(20)18-22)11-12-24(28)26-15-5-4-8-19-6-2-1-3-7-19;/h1-3,6-7,9-10,18,25H,4-5,8,11-17H2,(H,26,28);1H
InChIKeyLOHKAXUSCRYSQA-UHFFFAOYSA-N
MW414.98 g/mol
LogP3.90
Rot. Bonds9

About 4-oxo-N-(4-phenylbutyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;hydrochloride

4-oxo-N-(4-phenylbutyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;hydrochloride (PubChem CID 21108353) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is 4-oxo-N-(4-phenylbutyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;hydrochloride.

Molecular Properties

Compound Name4-oxo-N-(4-phenylbutyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;hydrochloride
PubChem CID21108353
Molecular FormulaC24H31ClN2O2
Molecular Weight414.98 g/mol
Exact Mass414.21
IUPAC Name4-oxo-N-(4-phenylbutyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;hydrochloride
SMILESCl.O=C(CCC(=O)c1ccc2c(c1)CCNCC2)NCCCCc1ccccc1
InChIInChI=1S/C24H30N2O2.ClH/c27-23(22-10-9-20-13-16-25-17-14-21(20)18-22)11-12-24(28)26-15-5-4-8-19-6-2-1-3-7-19;/h1-3,6-7,9-10,18,25H,4-5,8,11-17H2,(H,26,28);1H
InChIKeyLOHKAXUSCRYSQA-UHFFFAOYSA-N
XLogP3.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-oxo-N-(4-phenylbutyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108350
N-(2-benzylsulfanylethyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 31334457
4-oxo-N-(2-piperazin-1-ylethyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 119448949
N-(3-morpholin-4-ylpropyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
CID 21108435
N-[2-(4-aminophenyl)ethyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 119547831
N-(1-benzylpyrrolidin-3-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108392
4-(2,3-dihydro-1H-inden-5-yl)-4-oxo-N-[3-(1-phenylethoxy)propyl]butanamide
CID 43048242
N-[2-(methylamino)ethyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;hydrochloride
CID 119504083
4-(2,3-dihydro-1H-inden-5-yl)-N-[3-(dimethylamino)propyl]-4-oxobutanamide
CID 94314016
N-[2-(4-methoxyphenyl)ethyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 46651890
N-[2-(2-fluorophenyl)ethyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 18114997
4-oxo-N-(oxolan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108323

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(4-phenylbutyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;hydrochloride?
The IUPAC name of 4-oxo-N-(4-phenylbutyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;hydrochloride (CID 21108353) is 4-oxo-N-(4-phenylbutyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;hydrochloride.
What is the SMILES notation for 4-oxo-N-(4-phenylbutyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;hydrochloride?
The canonical SMILES for 4-oxo-N-(4-phenylbutyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;hydrochloride is Cl.O=C(CCC(=O)c1ccc2c(c1)CCNCC2)NCCCCc1ccccc1.
What is the InChIKey of 4-oxo-N-(4-phenylbutyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;hydrochloride?
The InChIKey is LOHKAXUSCRYSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2.ClH/c27-23(22-10-9-20-13-16-25-17-14-21(20)18-22)11-12-24(28)26-15-5-4-8-19-6-2-1-3-7-19;/h1-3,6-7,9-10,18,25H,4-5,8,11-17H2,(H,26,28);1H.
What are the key properties of 4-oxo-N-(4-phenylbutyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;hydrochloride?
4-oxo-N-(4-phenylbutyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;hydrochloride has a molecular weight of 414.98 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(4-phenylbutyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;hydrochloride is sourced from PubChem (CID 21108353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).