N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide

C32H36N4O5 — CID 1061318

About N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide

N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide (PubChem CID 1061318) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide
• PubChem CID: 1061318
• Molecular Formula: C32H36N4O5
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.27
• IUPAC Name: N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide
• SMILES: COc1ccccc1C=CCN(CCN1CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1)C(=O)c1ccc(C)cc1
• InChI: InChI=1S/C32H36N4O5/c1-24-10-13-27(14-11-24)31(37)34(16-6-8-26-7-4-5-9-30(26)41-3)20-17-33-18-21-35(22-19-33)32(38)28-15-12-25(2)29(23-28)36(39)40/h4-15,23H,16-22H2,1-3H3
• InChIKey: NKDVEHFSVIKVEK-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 96.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide?

The IUPAC name of N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide (CID 1061318) is N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide is COc1ccccc1C=CCN(CCN1CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1)C(=O)c1ccc(C)cc1.

What is the InChIKey of N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide?

The InChIKey is NKDVEHFSVIKVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5/c1-24-10-13-27(14-11-24)31(37)34(16-6-8-26-7-4-5-9-30(26)41-3)20-17-33-18-21-35(22-19-33)32(38)28-15-12-25(2)29(23-28)36(39)40/h4-15,23H,16-22H2,1-3H3.

What are the key properties of N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide?

N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 556.66 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 1061318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).