2-(4-benzylpiperazin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-methoxypropyl)benzamide

C29H33ClN4O3 — CID 42752940

About 2-(4-benzylpiperazin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-methoxypropyl)benzamide

2-(4-benzylpiperazin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-methoxypropyl)benzamide (PubChem CID 42752940) has the molecular formula C29H33ClN4O3 and a molecular weight of 521.06 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperazin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-methoxypropyl)benzamide
• PubChem CID: 42752940
• Molecular Formula: C29H33ClN4O3
• Molecular Weight: 521.06 g/mol
• Exact Mass: 520.22
• IUPAC Name: 2-(4-benzylpiperazin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-methoxypropyl)benzamide
• SMILES: COCCCNC(=O)c1cc(NC(=O)c2ccccc2Cl)ccc1N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C29H33ClN4O3/c1-37-19-7-14-31-28(35)25-20-23(32-29(36)24-10-5-6-11-26(24)30)12-13-27(25)34-17-15-33(16-18-34)21-22-8-3-2-4-9-22/h2-6,8-13,20H,7,14-19,21H2,1H3,(H,31,35)(H,32,36)
• InChIKey: RAAGPEHAPIVWFY-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.06
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-methoxypropyl)benzamide?

The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-methoxypropyl)benzamide (CID 42752940) is 2-(4-benzylpiperazin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-methoxypropyl)benzamide?

The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1cc(NC(=O)c2ccccc2Cl)ccc1N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-methoxypropyl)benzamide?

The InChIKey is RAAGPEHAPIVWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O3/c1-37-19-7-14-31-28(35)25-20-23(32-29(36)24-10-5-6-11-26(24)30)12-13-27(25)34-17-15-33(16-18-34)21-22-8-3-2-4-9-22/h2-6,8-13,20H,7,14-19,21H2,1H3,(H,31,35)(H,32,36).

What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-methoxypropyl)benzamide?

2-(4-benzylpiperazin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-methoxypropyl)benzamide has a molecular weight of 521.06 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperazin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 42752940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).