4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide

C32H39N5O3 — CID 83283626

About 4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide

4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 83283626) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is 4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
• PubChem CID: 83283626
• Molecular Formula: C32H39N5O3
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.31
• IUPAC Name: 4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(N3CCCN(C(=O)NC(C)C)CC3)c(C(=O)N(C)Cc3ccccc3)c2)cc1
• InChI: InChI=1S/C32H39N5O3/c1-23(2)33-32(40)37-18-8-17-36(19-20-37)29-16-15-27(34-30(38)26-13-11-24(3)12-14-26)21-28(29)31(39)35(4)22-25-9-6-5-7-10-25/h5-7,9-16,21,23H,8,17-20,22H2,1-4H3,(H,33,40)(H,34,38)
• InChIKey: AOYGMLFWXKJUSZ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?

The IUPAC name of 4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide (CID 83283626) is 4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide.

What is the SMILES notation for 4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?

The canonical SMILES for 4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide is Cc1ccc(C(=O)Nc2ccc(N3CCCN(C(=O)NC(C)C)CC3)c(C(=O)N(C)Cc3ccccc3)c2)cc1.

What is the InChIKey of 4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?

The InChIKey is AOYGMLFWXKJUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-23(2)33-32(40)37-18-8-17-36(19-20-37)29-16-15-27(34-30(38)26-13-11-24(3)12-14-26)21-28(29)31(39)35(4)22-25-9-6-5-7-10-25/h5-7,9-16,21,23H,8,17-20,22H2,1-4H3,(H,33,40)(H,34,38).

What are the key properties of 4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?

4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 541.70 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 83283626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).