N-butan-2-yl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-nitrobenzoyl)amino]benzamide

C29H33N5O5 — CID 42755713

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

N-butan-2-yl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-nitrobenzoyl)amino]benzamide (PubChem CID 42755713) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is N-butan-2-yl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-nitrobenzoyl)amino]benzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-nitrobenzoyl)amino]benzamide
• PubChem CID: 42755713
• Molecular Formula: C29H33N5O5
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.25
• IUPAC Name: N-butan-2-yl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-nitrobenzoyl)amino]benzamide
• SMILES: CCC(C)NC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C29H33N5O5/c1-4-20(2)30-29(36)24-19-22(31-28(35)21-9-12-23(13-10-21)34(37)38)11-14-25(24)32-15-17-33(18-16-32)26-7-5-6-8-27(26)39-3/h5-14,19-20H,4,15-18H2,1-3H3,(H,30,36)(H,31,35)
• InChIKey: FFKQUEZNQMNRPJ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 117.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-nitrobenzoyl)amino]benzamide (CID 42755713) is N-butan-2-yl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-nitrobenzoyl)amino]benzamide.

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

The canonical SMILES for N-butan-2-yl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-nitrobenzoyl)amino]benzamide is CCC(C)NC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1N1CCN(c2ccccc2OC)CC1.

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

The InChIKey is FFKQUEZNQMNRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-4-20(2)30-29(36)24-19-22(31-28(35)21-9-12-23(13-10-21)34(37)38)11-14-25(24)32-15-17-33(18-16-32)26-7-5-6-8-27(26)39-3/h5-14,19-20H,4,15-18H2,1-3H3,(H,30,36)(H,31,35).

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

N-butan-2-yl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-nitrobenzoyl)amino]benzamide has a molecular weight of 531.61 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-nitrobenzoyl)amino]benzamide is sourced from PubChem (CID 42755713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).