(E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide

C28H34N6O6 — CID 6075459

About (E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide

(E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide (PubChem CID 6075459) has the molecular formula C28H34N6O6 and a molecular weight of 550.62 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
• PubChem CID: 6075459
• Molecular Formula: C28H34N6O6
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.25
• IUPAC Name: (E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCCN1CCN(CCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C28H34N6O6/c35-27(13-7-23-3-9-25(10-4-23)33(37)38)29-15-1-17-31-19-21-32(22-20-31)18-2-16-30-28(36)14-8-24-5-11-26(12-6-24)34(39)40/h3-14H,1-2,15-22H2,(H,29,35)(H,30,36)/b13-7+,14-8+
• InChIKey: HCCRGZLGNJIVNR-FNCQTZNRSA-N
• XLogP: 2.86
• TPSA: 150.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide?

The IUPAC name of (E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide (CID 6075459) is (E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCCN1CCN(CCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of (E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide?

The InChIKey is HCCRGZLGNJIVNR-FNCQTZNRSA-N. The full InChI is InChI=1S/C28H34N6O6/c35-27(13-7-23-3-9-25(10-4-23)33(37)38)29-15-1-17-31-19-21-32(22-20-31)18-2-16-30-28(36)14-8-24-5-11-26(12-6-24)34(39)40/h3-14H,1-2,15-22H2,(H,29,35)(H,30,36)/b13-7+,14-8+.

What are the key properties of (E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide?

(E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide has a molecular weight of 550.62 g/mol, XLogP of 2.86, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide is sourced from PubChem (CID 6075459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).