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

C32H31BrN4O3 — CID 3941984

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

N-benzyl-5-[(2-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 3941984) has the molecular formula C32H31BrN4O3 and a molecular weight of 599.53 g/mol. Its IUPAC name is N-benzyl-5-[(2-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-benzyl-5-[(2-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 3941984
• Molecular Formula: C32H31BrN4O3
• Molecular Weight: 599.53 g/mol
• Exact Mass: 598.16
• IUPAC Name: N-benzyl-5-[(2-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2C(=O)NCc2ccccc2)CC1
• InChI: InChI=1S/C32H31BrN4O3/c1-40-30-14-8-7-13-29(30)37-19-17-36(18-20-37)28-16-15-24(35-32(39)25-11-5-6-12-27(25)33)21-26(28)31(38)34-22-23-9-3-2-4-10-23/h2-16,21H,17-20,22H2,1H3,(H,34,38)(H,35,39)
• InChIKey: KTBIOXSCMBYAJS-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.53
LogP ≤ 5	5.97
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-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of N-benzyl-5-[(2-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 3941984) is N-benzyl-5-[(2-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

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

The canonical SMILES for N-benzyl-5-[(2-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2C(=O)NCc2ccccc2)CC1.

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

The InChIKey is KTBIOXSCMBYAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrN4O3/c1-40-30-14-8-7-13-29(30)37-19-17-36(18-20-37)28-16-15-24(35-32(39)25-11-5-6-12-27(25)33)21-26(28)31(38)34-22-23-9-3-2-4-10-23/h2-16,21H,17-20,22H2,1H3,(H,34,38)(H,35,39).

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

N-benzyl-5-[(2-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 599.53 g/mol, XLogP of 5.97, 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-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 3941984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).