N-benzyl-5-[(2,4-dichlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

C32H30Cl2N4O3 — CID 42660137

About N-benzyl-5-[(2,4-dichlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

N-benzyl-5-[(2,4-dichlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 42660137) has the molecular formula C32H30Cl2N4O3 and a molecular weight of 589.52 g/mol. Its IUPAC name is N-benzyl-5-[(2,4-dichlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-benzyl-5-[(2,4-dichlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 42660137
• Molecular Formula: C32H30Cl2N4O3
• Molecular Weight: 589.52 g/mol
• Exact Mass: 588.17
• IUPAC Name: N-benzyl-5-[(2,4-dichlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2C(=O)NCc2ccccc2)CC1
• InChI: InChI=1S/C32H30Cl2N4O3/c1-41-30-10-6-5-9-29(30)38-17-15-37(16-18-38)28-14-12-24(36-32(40)25-13-11-23(33)19-27(25)34)20-26(28)31(39)35-21-22-7-3-2-4-8-22/h2-14,19-20H,15-18,21H2,1H3,(H,35,39)(H,36,40)
• InChIKey: FBCLQQIATCZDNP-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.52
LogP ≤ 5	6.51
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'}

Frequently Asked Questions

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

The IUPAC name of N-benzyl-5-[(2,4-dichlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 42660137) is N-benzyl-5-[(2,4-dichlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

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

The canonical SMILES for N-benzyl-5-[(2,4-dichlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2C(=O)NCc2ccccc2)CC1.

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

The InChIKey is FBCLQQIATCZDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2N4O3/c1-41-30-10-6-5-9-29(30)38-17-15-37(16-18-38)28-14-12-24(36-32(40)25-13-11-23(33)19-27(25)34)20-26(28)31(39)35-21-22-7-3-2-4-8-22/h2-14,19-20H,15-18,21H2,1H3,(H,35,39)(H,36,40).

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

N-benzyl-5-[(2,4-dichlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 589.52 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-5-[(2,4-dichlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 42660137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).