N-butyl-4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxamide

C32H36Cl3N5O3 — CID 69105154

About N-butyl-4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxamide

N-butyl-4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 69105154) has the molecular formula C32H36Cl3N5O3 and a molecular weight of 645.03 g/mol. Its IUPAC name is N-butyl-4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: N-butyl-4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxamide
• PubChem CID: 69105154
• Molecular Formula: C32H36Cl3N5O3
• Molecular Weight: 645.03 g/mol
• Exact Mass: 643.19
• IUPAC Name: N-butyl-4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxamide
• SMILES: CCCCNC(=O)N1CCCN(c2ccc(C(=O)NC(Cl)Cc3ccc(Cl)cc3)cc2NC(=O)c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C32H36Cl3N5O3/c1-2-3-14-36-32(43)40-16-5-15-39(17-18-40)28-13-10-24(21-27(28)37-30(41)23-6-4-7-26(34)20-23)31(42)38-29(35)19-22-8-11-25(33)12-9-22/h4,6-13,20-21,29H,2-3,5,14-19H2,1H3,(H,36,43)(H,37,41)(H,38,42)
• InChIKey: BCSQMJYMEWXXMD-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 93.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.03
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxamide?

The IUPAC name of N-butyl-4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxamide (CID 69105154) is N-butyl-4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxamide.

What is the SMILES notation for N-butyl-4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxamide?

The canonical SMILES for N-butyl-4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxamide is CCCCNC(=O)N1CCCN(c2ccc(C(=O)NC(Cl)Cc3ccc(Cl)cc3)cc2NC(=O)c2cccc(Cl)c2)CC1.

What is the InChIKey of N-butyl-4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxamide?

The InChIKey is BCSQMJYMEWXXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl3N5O3/c1-2-3-14-36-32(43)40-16-5-15-39(17-18-40)28-13-10-24(21-27(28)37-30(41)23-6-4-7-26(34)20-23)31(42)38-29(35)19-22-8-11-25(33)12-9-22/h4,6-13,20-21,29H,2-3,5,14-19H2,1H3,(H,36,43)(H,37,41)(H,38,42).

What are the key properties of N-butyl-4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxamide?

N-butyl-4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 645.03 g/mol, XLogP of 6.80, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 69105154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).