2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)-N-(2-phenylethyl)benzamide

C37H37N5O3 — CID 42660840

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

2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)-N-(2-phenylethyl)benzamide (PubChem CID 42660840) has the molecular formula C37H37N5O3 and a molecular weight of 599.74 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)-N-(2-phenylethyl)benzamide
• PubChem CID: 42660840
• Molecular Formula: C37H37N5O3
• Molecular Weight: 599.74 g/mol
• Exact Mass: 599.29
• IUPAC Name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)-N-(2-phenylethyl)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3cccc4ccccc34)cc2C(=O)NCCc2ccccc2)CC1
• InChI: InChI=1S/C37H37N5O3/c1-45-35-17-8-7-16-34(35)42-24-22-41(23-25-42)33-19-18-29(26-31(33)36(43)38-21-20-27-10-3-2-4-11-27)39-37(44)40-32-15-9-13-28-12-5-6-14-30(28)32/h2-19,26H,20-25H2,1H3,(H,38,43)(H2,39,40,44)
• InChIKey: CMTSHVIPLHLPOD-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.74
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
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 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)-N-(2-phenylethyl)benzamide?

The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)-N-(2-phenylethyl)benzamide (CID 42660840) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)-N-(2-phenylethyl)benzamide.

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

The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)-N-(2-phenylethyl)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3cccc4ccccc34)cc2C(=O)NCCc2ccccc2)CC1.

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

The InChIKey is CMTSHVIPLHLPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O3/c1-45-35-17-8-7-16-34(35)42-24-22-41(23-25-42)33-19-18-29(26-31(33)36(43)38-21-20-27-10-3-2-4-11-27)39-37(44)40-32-15-9-13-28-12-5-6-14-30(28)32/h2-19,26H,20-25H2,1H3,(H,38,43)(H2,39,40,44).

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

2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)-N-(2-phenylethyl)benzamide has a molecular weight of 599.74 g/mol, XLogP of 6.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 42660840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).