5-[(2-chloro-4-nitrobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide

C29H32ClN5O6 — CID 5109465

About 5-[(2-chloro-4-nitrobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide

5-[(2-chloro-4-nitrobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide (PubChem CID 5109465) has the molecular formula C29H32ClN5O6 and a molecular weight of 582.06 g/mol. Its IUPAC name is 5-[(2-chloro-4-nitrobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-4-nitrobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide
• PubChem CID: 5109465
• Molecular Formula: C29H32ClN5O6
• Molecular Weight: 582.06 g/mol
• Exact Mass: 581.20
• IUPAC Name: 5-[(2-chloro-4-nitrobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide
• SMILES: COCCCNC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C29H32ClN5O6/c1-40-17-5-12-31-28(36)23-18-20(32-29(37)22-10-9-21(35(38)39)19-24(22)30)8-11-25(23)33-13-15-34(16-14-33)26-6-3-4-7-27(26)41-2/h3-4,6-11,18-19H,5,12-17H2,1-2H3,(H,31,36)(H,32,37)
• InChIKey: BDFJTSMJSAVEOJ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 126.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.06
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 5-[(2-chloro-4-nitrobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide?

The IUPAC name of 5-[(2-chloro-4-nitrobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide (CID 5109465) is 5-[(2-chloro-4-nitrobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for 5-[(2-chloro-4-nitrobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide?

The canonical SMILES for 5-[(2-chloro-4-nitrobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1N1CCN(c2ccccc2OC)CC1.

What is the InChIKey of 5-[(2-chloro-4-nitrobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide?

The InChIKey is BDFJTSMJSAVEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O6/c1-40-17-5-12-31-28(36)23-18-20(32-29(37)22-10-9-21(35(38)39)19-24(22)30)8-11-25(23)33-13-15-34(16-14-33)26-6-3-4-7-27(26)41-2/h3-4,6-11,18-19H,5,12-17H2,1-2H3,(H,31,36)(H,32,37).

What are the key properties of 5-[(2-chloro-4-nitrobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide?

5-[(2-chloro-4-nitrobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide has a molecular weight of 582.06 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-4-nitrobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 5109465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).