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

C31H34N4O5 — CID 1061310

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

N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide (PubChem CID 1061310) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide
• PubChem CID: 1061310
• Molecular Formula: C31H34N4O5
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.25
• IUPAC Name: N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide
• SMILES: COc1ccccc1C=CCN(CCN1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)C(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H34N4O5/c1-24-12-14-26(15-13-24)30(36)33(16-6-9-25-7-3-4-11-29(25)40-2)20-17-32-18-21-34(22-19-32)31(37)27-8-5-10-28(23-27)35(38)39/h3-15,23H,16-22H2,1-2H3
• InChIKey: NNYCRNZVJZWJTB-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 96.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.53
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-(3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide?

The IUPAC name of N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide (CID 1061310) is N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(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-(3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide is COc1ccccc1C=CCN(CCN1CCN(C(=O)c2cccc([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-(3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide?

The InChIKey is NNYCRNZVJZWJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-24-12-14-26(15-13-24)30(36)33(16-6-9-25-7-3-4-11-29(25)40-2)20-17-32-18-21-34(22-19-32)31(37)27-8-5-10-28(23-27)35(38)39/h3-15,23H,16-22H2,1-2H3.

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

N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 542.64 g/mol, XLogP of 4.53, 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-(3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 1061310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).