2-(4-benzylpiperazin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-cyclohexylbenzamide

C31H34ClN5O4 — CID 4238779

About 2-(4-benzylpiperazin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-cyclohexylbenzamide

2-(4-benzylpiperazin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-cyclohexylbenzamide (PubChem CID 4238779) has the molecular formula C31H34ClN5O4 and a molecular weight of 576.10 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-cyclohexylbenzamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperazin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-cyclohexylbenzamide
• PubChem CID: 4238779
• Molecular Formula: C31H34ClN5O4
• Molecular Weight: 576.10 g/mol
• Exact Mass: 575.23
• IUPAC Name: 2-(4-benzylpiperazin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-cyclohexylbenzamide
• SMILES: O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(C(=O)NC2CCCCC2)c1)c1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C31H34ClN5O4/c32-28-20-25(37(40)41)12-13-26(28)30(38)34-24-11-14-29(27(19-24)31(39)33-23-9-5-2-6-10-23)36-17-15-35(16-18-36)21-22-7-3-1-4-8-22/h1,3-4,7-8,11-14,19-20,23H,2,5-6,9-10,15-18,21H2,(H,33,39)(H,34,38)
• InChIKey: OPZAWGQPRFDGFJ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 107.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.10
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-cyclohexylbenzamide?

The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-cyclohexylbenzamide (CID 4238779) is 2-(4-benzylpiperazin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-cyclohexylbenzamide.

What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-cyclohexylbenzamide?

The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-cyclohexylbenzamide is O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(C(=O)NC2CCCCC2)c1)c1ccc([N+](=O)[O-])cc1Cl.

What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-cyclohexylbenzamide?

The InChIKey is OPZAWGQPRFDGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O4/c32-28-20-25(37(40)41)12-13-26(28)30(38)34-24-11-14-29(27(19-24)31(39)33-23-9-5-2-6-10-23)36-17-15-35(16-18-36)21-22-7-3-1-4-8-22/h1,3-4,7-8,11-14,19-20,23H,2,5-6,9-10,15-18,21H2,(H,33,39)(H,34,38).

What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-cyclohexylbenzamide?

2-(4-benzylpiperazin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-cyclohexylbenzamide has a molecular weight of 576.10 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperazin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-cyclohexylbenzamide is sourced from PubChem (CID 4238779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).