N-[4-[5-(cyclopropylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

C29H31N3O2 — CID 139635096

About N-[4-[5-(cyclopropylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

N-[4-[5-(cyclopropylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (PubChem CID 139635096) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[4-[5-(cyclopropylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[5-(cyclopropylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
• PubChem CID: 139635096
• Molecular Formula: C29H31N3O2
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.24
• IUPAC Name: N-[4-[5-(cyclopropylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
• SMILES: Cc1ccc2c(c1)C(NC1CC1)CCCN2C(=O)c1ccc(NC(=O)c2ccccc2C)cc1
• InChI: InChI=1S/C29H31N3O2/c1-19-9-16-27-25(18-19)26(30-22-14-15-22)8-5-17-32(27)29(34)21-10-12-23(13-11-21)31-28(33)24-7-4-3-6-20(24)2/h3-4,6-7,9-13,16,18,22,26,30H,5,8,14-15,17H2,1-2H3,(H,31,33)
• InChIKey: TWZZRHLPXGZUOC-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(cyclopropylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?

The IUPAC name of N-[4-[5-(cyclopropylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (CID 139635096) is N-[4-[5-(cyclopropylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.

What is the SMILES notation for N-[4-[5-(cyclopropylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?

The canonical SMILES for N-[4-[5-(cyclopropylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is Cc1ccc2c(c1)C(NC1CC1)CCCN2C(=O)c1ccc(NC(=O)c2ccccc2C)cc1.

What is the InChIKey of N-[4-[5-(cyclopropylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?

The InChIKey is TWZZRHLPXGZUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-19-9-16-27-25(18-19)26(30-22-14-15-22)8-5-17-32(27)29(34)21-10-12-23(13-11-21)31-28(33)24-7-4-3-6-20(24)2/h3-4,6-7,9-13,16,18,22,26,30H,5,8,14-15,17H2,1-2H3,(H,31,33).

What are the key properties of N-[4-[5-(cyclopropylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?

N-[4-[5-(cyclopropylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide has a molecular weight of 453.59 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(cyclopropylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 139635096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).