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

C31H35BrN4O3 — CID 4545097

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

5-[(3-bromobenzoyl)amino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 4545097) has the molecular formula C31H35BrN4O3 and a molecular weight of 591.55 g/mol. Its IUPAC name is 5-[(3-bromobenzoyl)amino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-[(3-bromobenzoyl)amino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 4545097
• Molecular Formula: C31H35BrN4O3
• Molecular Weight: 591.55 g/mol
• Exact Mass: 590.19
• IUPAC Name: 5-[(3-bromobenzoyl)amino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)c3cccc(Br)c3)cc2C(=O)NC2CCCCC2)CC1
• InChI: InChI=1S/C31H35BrN4O3/c1-39-29-13-6-5-12-28(29)36-18-16-35(17-19-36)27-15-14-25(34-30(37)22-8-7-9-23(32)20-22)21-26(27)31(38)33-24-10-3-2-4-11-24/h5-9,12-15,20-21,24H,2-4,10-11,16-19H2,1H3,(H,33,38)(H,34,37)
• InChIKey: MZRZPCIQFPKPFG-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.55
LogP ≤ 5	6.10
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]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of 5-[(3-bromobenzoyl)amino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 4545097) is 5-[(3-bromobenzoyl)amino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

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

The canonical SMILES for 5-[(3-bromobenzoyl)amino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)c3cccc(Br)c3)cc2C(=O)NC2CCCCC2)CC1.

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

The InChIKey is MZRZPCIQFPKPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN4O3/c1-39-29-13-6-5-12-28(29)36-18-16-35(17-19-36)27-15-14-25(34-30(37)22-8-7-9-23(32)20-22)21-26(27)31(38)33-24-10-3-2-4-11-24/h5-9,12-15,20-21,24H,2-4,10-11,16-19H2,1H3,(H,33,38)(H,34,37).

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

5-[(3-bromobenzoyl)amino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 591.55 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-bromobenzoyl)amino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 4545097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).