5-[(3-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbenzamide

C28H31BrN4O3 — CID 42755898

About 5-[(3-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbenzamide

5-[(3-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbenzamide (PubChem CID 42755898) has the molecular formula C28H31BrN4O3 and a molecular weight of 551.49 g/mol. Its IUPAC name is 5-[(3-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbenzamide.

Molecular Properties

• Compound Name: 5-[(3-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbenzamide
• PubChem CID: 42755898
• Molecular Formula: C28H31BrN4O3
• Molecular Weight: 551.49 g/mol
• Exact Mass: 550.16
• IUPAC Name: 5-[(3-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbenzamide
• SMILES: CCCNC(=O)c1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C28H31BrN4O3/c1-3-13-30-28(35)23-19-22(31-27(34)20-7-6-8-21(29)18-20)11-12-24(23)32-14-16-33(17-15-32)25-9-4-5-10-26(25)36-2/h4-12,18-19H,3,13-17H2,1-2H3,(H,30,35)(H,31,34)
• InChIKey: KJGKKCULHQBHQX-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.49
LogP ≤ 5	5.18
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 5-[(3-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbenzamide?

The IUPAC name of 5-[(3-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbenzamide (CID 42755898) is 5-[(3-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbenzamide.

What is the SMILES notation for 5-[(3-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbenzamide?

The canonical SMILES for 5-[(3-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbenzamide is CCCNC(=O)c1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCN(c2ccccc2OC)CC1.

What is the InChIKey of 5-[(3-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbenzamide?

The InChIKey is KJGKKCULHQBHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O3/c1-3-13-30-28(35)23-19-22(31-27(34)20-7-6-8-21(29)18-20)11-12-24(23)32-14-16-33(17-15-32)25-9-4-5-10-26(25)36-2/h4-12,18-19H,3,13-17H2,1-2H3,(H,30,35)(H,31,34).

What are the key properties of 5-[(3-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbenzamide?

5-[(3-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbenzamide has a molecular weight of 551.49 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbenzamide is sourced from PubChem (CID 42755898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).