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

C29H31ClN4O3 — CID 4612240

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

5-[(2-chloro-2-phenylacetyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 4612240) has the molecular formula C29H31ClN4O3 and a molecular weight of 519.05 g/mol. Its IUPAC name is 5-[(2-chloro-2-phenylacetyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-2-phenylacetyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 4612240
• Molecular Formula: C29H31ClN4O3
• Molecular Weight: 519.05 g/mol
• Exact Mass: 518.21
• IUPAC Name: 5-[(2-chloro-2-phenylacetyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)C(Cl)c3ccccc3)cc2C(=O)NC2CC2)CC1
• InChI: InChI=1S/C29H31ClN4O3/c1-37-26-10-6-5-9-25(26)34-17-15-33(16-18-34)24-14-13-22(19-23(24)28(35)31-21-11-12-21)32-29(36)27(30)20-7-3-2-4-8-20/h2-10,13-14,19,21,27H,11-12,15-18H2,1H3,(H,31,35)(H,32,36)
• InChIKey: JSIWUUPYXXCDEK-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.05
LogP ≤ 5	4.83
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-2-phenylacetyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of 5-[(2-chloro-2-phenylacetyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 4612240) is 5-[(2-chloro-2-phenylacetyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

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

The canonical SMILES for 5-[(2-chloro-2-phenylacetyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)C(Cl)c3ccccc3)cc2C(=O)NC2CC2)CC1.

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

The InChIKey is JSIWUUPYXXCDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O3/c1-37-26-10-6-5-9-25(26)34-17-15-33(16-18-34)24-14-13-22(19-23(24)28(35)31-21-11-12-21)32-29(36)27(30)20-7-3-2-4-8-20/h2-10,13-14,19,21,27H,11-12,15-18H2,1H3,(H,31,35)(H,32,36).

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

5-[(2-chloro-2-phenylacetyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 519.05 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-2-phenylacetyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 4612240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).