4-nitro-N-[(2E,4E)-1-oxo-5-phenyl-1-piperidin-1-ylpenta-2,4-dien-2-yl]benzamide

C23H23N3O4 — CID 1100515

IUPAC4-nitro-N-[(2E,4E)-1-oxo-5-phenyl-1-piperidin-1-ylpenta-2,4-dien-2-yl]benzamide
SMILESO=C(N/C(=C/C=C/c1ccccc1)C(=O)N1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H23N3O4/c27-22(19-12-14-20(15-13-19)26(29)30)24-21(23(28)25-16-5-2-6-17-25)11-7-10-18-8-3-1-4-9-18/h1,3-4,7-15H,2,5-6,16-17H2,(H,24,27)/b10-7+,21-11+
InChIKeyRZFODZWMXIGJKS-WDECGGBJSA-N
MW405.45 g/mol
LogP3.93
Rot. Bonds6

About 4-nitro-N-[(2E,4E)-1-oxo-5-phenyl-1-piperidin-1-ylpenta-2,4-dien-2-yl]benzamide

4-nitro-N-[(2E,4E)-1-oxo-5-phenyl-1-piperidin-1-ylpenta-2,4-dien-2-yl]benzamide (PubChem CID 1100515) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 4-nitro-N-[(2E,4E)-1-oxo-5-phenyl-1-piperidin-1-ylpenta-2,4-dien-2-yl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[(2E,4E)-1-oxo-5-phenyl-1-piperidin-1-ylpenta-2,4-dien-2-yl]benzamide
PubChem CID1100515
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name4-nitro-N-[(2E,4E)-1-oxo-5-phenyl-1-piperidin-1-ylpenta-2,4-dien-2-yl]benzamide
SMILESO=C(N/C(=C/C=C/c1ccccc1)C(=O)N1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H23N3O4/c27-22(19-12-14-20(15-13-19)26(29)30)24-21(23(28)25-16-5-2-6-17-25)11-7-10-18-8-3-1-4-9-18/h1,3-4,7-15H,2,5-6,16-17H2,(H,24,27)/b10-7+,21-11+
InChIKeyRZFODZWMXIGJKS-WDECGGBJSA-N
XLogP3.93
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(2E,4E)-1-oxo-5-phenyl-1-piperidin-1-ylpenta-2,4-dien-2-yl]benzamide?
The IUPAC name of 4-nitro-N-[(2E,4E)-1-oxo-5-phenyl-1-piperidin-1-ylpenta-2,4-dien-2-yl]benzamide (CID 1100515) is 4-nitro-N-[(2E,4E)-1-oxo-5-phenyl-1-piperidin-1-ylpenta-2,4-dien-2-yl]benzamide.
What is the SMILES notation for 4-nitro-N-[(2E,4E)-1-oxo-5-phenyl-1-piperidin-1-ylpenta-2,4-dien-2-yl]benzamide?
The canonical SMILES for 4-nitro-N-[(2E,4E)-1-oxo-5-phenyl-1-piperidin-1-ylpenta-2,4-dien-2-yl]benzamide is O=C(N/C(=C/C=C/c1ccccc1)C(=O)N1CCCCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[(2E,4E)-1-oxo-5-phenyl-1-piperidin-1-ylpenta-2,4-dien-2-yl]benzamide?
The InChIKey is RZFODZWMXIGJKS-WDECGGBJSA-N. The full InChI is InChI=1S/C23H23N3O4/c27-22(19-12-14-20(15-13-19)26(29)30)24-21(23(28)25-16-5-2-6-17-25)11-7-10-18-8-3-1-4-9-18/h1,3-4,7-15H,2,5-6,16-17H2,(H,24,27)/b10-7+,21-11+.
What are the key properties of 4-nitro-N-[(2E,4E)-1-oxo-5-phenyl-1-piperidin-1-ylpenta-2,4-dien-2-yl]benzamide?
4-nitro-N-[(2E,4E)-1-oxo-5-phenyl-1-piperidin-1-ylpenta-2,4-dien-2-yl]benzamide has a molecular weight of 405.45 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(2E,4E)-1-oxo-5-phenyl-1-piperidin-1-ylpenta-2,4-dien-2-yl]benzamide is sourced from PubChem (CID 1100515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).