N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-phenylpropanoylamino)benzamide

C34H36N4O3 — CID 1064740

About N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-phenylpropanoylamino)benzamide

N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-phenylpropanoylamino)benzamide (PubChem CID 1064740) has the molecular formula C34H36N4O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-phenylpropanoylamino)benzamide.

Molecular Properties

• Compound Name: N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-phenylpropanoylamino)benzamide
• PubChem CID: 1064740
• Molecular Formula: C34H36N4O3
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.28
• IUPAC Name: N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-phenylpropanoylamino)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2C(=O)NCc2ccccc2)CC1
• InChI: InChI=1S/C34H36N4O3/c1-41-32-15-9-8-14-31(32)38-22-20-37(21-23-38)30-18-17-28(36-33(39)19-16-26-10-4-2-5-11-26)24-29(30)34(40)35-25-27-12-6-3-7-13-27/h2-15,17-18,24H,16,19-23,25H2,1H3,(H,35,40)(H,36,39)
• InChIKey: DEMBRSDGWHHKNP-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	5.52
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-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-phenylpropanoylamino)benzamide?

The IUPAC name of N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-phenylpropanoylamino)benzamide (CID 1064740) is N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-phenylpropanoylamino)benzamide.

What is the SMILES notation for N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-phenylpropanoylamino)benzamide?

The canonical SMILES for N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-phenylpropanoylamino)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2C(=O)NCc2ccccc2)CC1.

What is the InChIKey of N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-phenylpropanoylamino)benzamide?

The InChIKey is DEMBRSDGWHHKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O3/c1-41-32-15-9-8-14-31(32)38-22-20-37(21-23-38)30-18-17-28(36-33(39)19-16-26-10-4-2-5-11-26)24-29(30)34(40)35-25-27-12-6-3-7-13-27/h2-15,17-18,24H,16,19-23,25H2,1H3,(H,35,40)(H,36,39).

What are the key properties of N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-phenylpropanoylamino)benzamide?

N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-phenylpropanoylamino)benzamide has a molecular weight of 548.69 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-phenylpropanoylamino)benzamide is sourced from PubChem (CID 1064740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).