4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]benzamide;hydrochloride

C30H36Cl2N4O4 — CID 44532105

About 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]benzamide;hydrochloride

4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]benzamide;hydrochloride (PubChem CID 44532105) has the molecular formula C30H36Cl2N4O4 and a molecular weight of 587.55 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]benzamide;hydrochloride
• PubChem CID: 44532105
• Molecular Formula: C30H36Cl2N4O4
• Molecular Weight: 587.55 g/mol
• Exact Mass: 586.21
• IUPAC Name: 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]benzamide;hydrochloride
• SMILES: COc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OC)c1.Cl
• InChI: InChI=1S/C30H35ClN4O4.ClH/c1-38-26-13-14-27(28(21-26)39-2)35-19-17-34(18-20-35)16-4-3-15-32-29(36)22-7-11-25(12-8-22)33-30(37)23-5-9-24(31)10-6-23;/h5-14,21H,3-4,15-20H2,1-2H3,(H,32,36)(H,33,37);1H
• InChIKey: PFGVUKBUMMMQIR-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.55
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]benzamide;hydrochloride?

The IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]benzamide;hydrochloride (CID 44532105) is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]benzamide;hydrochloride.

What is the SMILES notation for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]benzamide;hydrochloride?

The canonical SMILES for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]benzamide;hydrochloride is COc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OC)c1.Cl.

What is the InChIKey of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]benzamide;hydrochloride?

The InChIKey is PFGVUKBUMMMQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O4.ClH/c1-38-26-13-14-27(28(21-26)39-2)35-19-17-34(18-20-35)16-4-3-15-32-29(36)22-7-11-25(12-8-22)33-30(37)23-5-9-24(31)10-6-23;/h5-14,21H,3-4,15-20H2,1-2H3,(H,32,36)(H,33,37);1H.

What are the key properties of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]benzamide;hydrochloride?

4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]benzamide;hydrochloride has a molecular weight of 587.55 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]benzamide;hydrochloride is sourced from PubChem (CID 44532105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).