2-(6-acetamidohexoxy)-N-(2-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzamide

C32H37N3O4 — CID 67674085

IUPAC2-(6-acetamidohexoxy)-N-(2-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzamide
SMILESCC(=O)NCCCCCCOc1ccccc1C(=O)NN1c2ccccc2CCCC1C(=O)c1ccccc1
InChIInChI=1S/C32H37N3O4/c1-24(36)33-22-11-2-3-12-23-39-30-21-10-8-18-27(30)32(38)34-35-28-19-9-7-14-25(28)17-13-20-29(35)31(37)26-15-5-4-6-16-26/h4-10,14-16,18-19,21,29H,2-3,11-13,17,20,22-23H2,1H3,(H,33,36)(H,34,38)
InChIKeyROQFWGGRMMWPFH-UHFFFAOYSA-N
MW527.67 g/mol
LogP5.50
Rot. Bonds12

About 2-(6-acetamidohexoxy)-N-(2-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzamide

2-(6-acetamidohexoxy)-N-(2-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzamide (PubChem CID 67674085) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-(6-acetamidohexoxy)-N-(2-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzamide.

Molecular Properties

Compound Name2-(6-acetamidohexoxy)-N-(2-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzamide
PubChem CID67674085
Molecular FormulaC32H37N3O4
Molecular Weight527.67 g/mol
Exact Mass527.28
IUPAC Name2-(6-acetamidohexoxy)-N-(2-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzamide
SMILESCC(=O)NCCCCCCOc1ccccc1C(=O)NN1c2ccccc2CCCC1C(=O)c1ccccc1
InChIInChI=1S/C32H37N3O4/c1-24(36)33-22-11-2-3-12-23-39-30-21-10-8-18-27(30)32(38)34-35-28-19-9-7-14-25(28)17-13-20-29(35)31(37)26-15-5-4-6-16-26/h4-10,14-16,18-19,21,29H,2-3,11-13,17,20,22-23H2,1H3,(H,33,36)(H,34,38)
InChIKeyROQFWGGRMMWPFH-UHFFFAOYSA-N
XLogP5.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(6-acetamidohexoxy)-N-(2-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-acetamidohexoxy)-N-(2-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzamide?
The IUPAC name of 2-(6-acetamidohexoxy)-N-(2-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzamide (CID 67674085) is 2-(6-acetamidohexoxy)-N-(2-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzamide.
What is the SMILES notation for 2-(6-acetamidohexoxy)-N-(2-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzamide?
The canonical SMILES for 2-(6-acetamidohexoxy)-N-(2-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzamide is CC(=O)NCCCCCCOc1ccccc1C(=O)NN1c2ccccc2CCCC1C(=O)c1ccccc1.
What is the InChIKey of 2-(6-acetamidohexoxy)-N-(2-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzamide?
The InChIKey is ROQFWGGRMMWPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-24(36)33-22-11-2-3-12-23-39-30-21-10-8-18-27(30)32(38)34-35-28-19-9-7-14-25(28)17-13-20-29(35)31(37)26-15-5-4-6-16-26/h4-10,14-16,18-19,21,29H,2-3,11-13,17,20,22-23H2,1H3,(H,33,36)(H,34,38).
What are the key properties of 2-(6-acetamidohexoxy)-N-(2-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzamide?
2-(6-acetamidohexoxy)-N-(2-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzamide has a molecular weight of 527.67 g/mol, XLogP of 5.50, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-acetamidohexoxy)-N-(2-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzamide is sourced from PubChem (CID 67674085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).