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

C36H35N5O3 — CID 42660161

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

N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide (PubChem CID 42660161) has the molecular formula C36H35N5O3 and a molecular weight of 585.71 g/mol. Its IUPAC name is N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide.

Molecular Properties

• Compound Name: N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide
• PubChem CID: 42660161
• Molecular Formula: C36H35N5O3
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.27
• IUPAC Name: N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3cccc4ccccc34)cc2C(=O)NCc2ccccc2)CC1
• InChI: InChI=1S/C36H35N5O3/c1-44-34-17-8-7-16-33(34)41-22-20-40(21-23-41)32-19-18-28(24-30(32)35(42)37-25-26-10-3-2-4-11-26)38-36(43)39-31-15-9-13-27-12-5-6-14-29(27)31/h2-19,24H,20-23,25H2,1H3,(H,37,42)(H2,38,39,43)
• InChIKey: GOOJNPREAHYCFQ-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	6.75
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 N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide?

The IUPAC name of N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide (CID 42660161) is N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide.

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

The canonical SMILES for N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3cccc4ccccc34)cc2C(=O)NCc2ccccc2)CC1.

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

The InChIKey is GOOJNPREAHYCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O3/c1-44-34-17-8-7-16-33(34)41-22-20-40(21-23-41)32-19-18-28(24-30(32)35(42)37-25-26-10-3-2-4-11-26)38-36(43)39-31-15-9-13-27-12-5-6-14-29(27)31/h2-19,24H,20-23,25H2,1H3,(H,37,42)(H2,38,39,43).

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

N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide has a molecular weight of 585.71 g/mol, XLogP of 6.75, 8 rotatable bonds, 3 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-(naphthalen-1-ylcarbamoylamino)benzamide is sourced from PubChem (CID 42660161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).