2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide

C35H38N4O4 — CID 3903131

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

2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide (PubChem CID 3903131) has the molecular formula C35H38N4O4 and a molecular weight of 578.71 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide.

Molecular Properties

• Compound Name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide
• PubChem CID: 3903131
• Molecular Formula: C35H38N4O4
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.29
• IUPAC Name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)COCc3ccccc3)cc2C(=O)NC(C)c2ccccc2)CC1
• InChI: InChI=1S/C35H38N4O4/c1-26(28-13-7-4-8-14-28)36-35(41)30-23-29(37-34(40)25-43-24-27-11-5-3-6-12-27)17-18-31(30)38-19-21-39(22-20-38)32-15-9-10-16-33(32)42-2/h3-18,23,26H,19-22,24-25H2,1-2H3,(H,36,41)(H,37,40)
• InChIKey: KCINGAVUPCTIFC-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	5.67
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'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide (CID 3903131) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide.

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

The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)COCc3ccccc3)cc2C(=O)NC(C)c2ccccc2)CC1.

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

The InChIKey is KCINGAVUPCTIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O4/c1-26(28-13-7-4-8-14-28)36-35(41)30-23-29(37-34(40)25-43-24-27-11-5-3-6-12-27)17-18-31(30)38-19-21-39(22-20-38)32-15-9-10-16-33(32)42-2/h3-18,23,26H,19-22,24-25H2,1-2H3,(H,36,41)(H,37,40).

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

2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide has a molecular weight of 578.71 g/mol, XLogP of 5.67, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide is sourced from PubChem (CID 3903131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).