5-[(2-chlorobenzoyl)amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

C28H31ClN4O4 — CID 5138511

About 5-[(2-chlorobenzoyl)amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

5-[(2-chlorobenzoyl)amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 5138511) has the molecular formula C28H31ClN4O4 and a molecular weight of 523.03 g/mol. Its IUPAC name is 5-[(2-chlorobenzoyl)amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-[(2-chlorobenzoyl)amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 5138511
• Molecular Formula: C28H31ClN4O4
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.20
• IUPAC Name: 5-[(2-chlorobenzoyl)amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: COCCNC(=O)c1cc(NC(=O)c2ccccc2Cl)ccc1N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C28H31ClN4O4/c1-36-18-13-30-27(34)22-19-20(31-28(35)21-7-3-4-8-23(21)29)11-12-24(22)32-14-16-33(17-15-32)25-9-5-6-10-26(25)37-2/h3-12,19H,13-18H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: WKOCWGLEBIEPTN-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.03
LogP ≤ 5	4.30
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorobenzoyl)amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of 5-[(2-chlorobenzoyl)amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 5138511) is 5-[(2-chlorobenzoyl)amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

What is the SMILES notation for 5-[(2-chlorobenzoyl)amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The canonical SMILES for 5-[(2-chlorobenzoyl)amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is COCCNC(=O)c1cc(NC(=O)c2ccccc2Cl)ccc1N1CCN(c2ccccc2OC)CC1.

What is the InChIKey of 5-[(2-chlorobenzoyl)amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The InChIKey is WKOCWGLEBIEPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O4/c1-36-18-13-30-27(34)22-19-20(31-28(35)21-7-3-4-8-23(21)29)11-12-24(22)32-14-16-33(17-15-32)25-9-5-6-10-26(25)37-2/h3-12,19H,13-18H2,1-2H3,(H,30,34)(H,31,35).

What are the key properties of 5-[(2-chlorobenzoyl)amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

5-[(2-chlorobenzoyl)amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 523.03 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chlorobenzoyl)amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 5138511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).