N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide

C32H40N4O5 — CID 42725326

About N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide

N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide (PubChem CID 42725326) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide
• PubChem CID: 42725326
• Molecular Formula: C32H40N4O5
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.30
• IUPAC Name: N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide
• SMILES: COc1ccccc1/C=C/CN(CCN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C32H40N4O5/c1-41-30-12-6-5-8-27(30)11-7-19-35(32(38)28-9-3-2-4-10-28)25-22-33-20-23-34(24-21-33)31(37)18-15-26-13-16-29(17-14-26)36(39)40/h5-8,11-18,28H,2-4,9-10,19-25H2,1H3/b11-7+,18-15+
• InChIKey: LGIWZDDCNXCXBT-JVAARVQTSA-N
• XLogP: 4.88
• TPSA: 96.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide?

The IUPAC name of N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide (CID 42725326) is N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide?

The canonical SMILES for N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide is COc1ccccc1/C=C/CN(CCN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1)C(=O)C1CCCCC1.

What is the InChIKey of N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide?

The InChIKey is LGIWZDDCNXCXBT-JVAARVQTSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-41-30-12-6-5-8-27(30)11-7-19-35(32(38)28-9-3-2-4-10-28)25-22-33-20-23-34(24-21-33)31(37)18-15-26-13-16-29(17-14-26)36(39)40/h5-8,11-18,28H,2-4,9-10,19-25H2,1H3/b11-7+,18-15+.

What are the key properties of N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide?

N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 560.70 g/mol, XLogP of 4.88, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 42725326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).