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

C28H29BrN4O3 — CID 1066531

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

5-[(2-bromobenzoyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 1066531) has the molecular formula C28H29BrN4O3 and a molecular weight of 549.47 g/mol. Its IUPAC name is 5-[(2-bromobenzoyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-[(2-bromobenzoyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 1066531
• Molecular Formula: C28H29BrN4O3
• Molecular Weight: 549.47 g/mol
• Exact Mass: 548.14
• IUPAC Name: 5-[(2-bromobenzoyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2C(=O)NC2CC2)CC1
• InChI: InChI=1S/C28H29BrN4O3/c1-36-26-9-5-4-8-25(26)33-16-14-32(15-17-33)24-13-12-20(18-22(24)28(35)30-19-10-11-19)31-27(34)21-6-2-3-7-23(21)29/h2-9,12-13,18-19H,10-11,14-17H2,1H3,(H,30,35)(H,31,34)
• InChIKey: FLHRKBRUQDVATF-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.47
LogP ≤ 5	4.93
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-[(2-bromobenzoyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of 5-[(2-bromobenzoyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 1066531) is 5-[(2-bromobenzoyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

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

The canonical SMILES for 5-[(2-bromobenzoyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2C(=O)NC2CC2)CC1.

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

The InChIKey is FLHRKBRUQDVATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O3/c1-36-26-9-5-4-8-25(26)33-16-14-32(15-17-33)24-13-12-20(18-22(24)28(35)30-19-10-11-19)31-27(34)21-6-2-3-7-23(21)29/h2-9,12-13,18-19H,10-11,14-17H2,1H3,(H,30,35)(H,31,34).

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

5-[(2-bromobenzoyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 549.47 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-bromobenzoyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 1066531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).