N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide

C22H23N3O4 — CID 6533578

IUPACN-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide
SMILESCCCCNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H23N3O4/c1-2-3-16-23-22(27)20(11-7-10-17-8-5-4-6-9-17)24-21(26)18-12-14-19(15-13-18)25(28)29/h4-15H,2-3,16H2,1H3,(H,23,27)(H,24,26)/b10-7+,20-11+
InChIKeyNUKOFPLJWBGBAO-OZNFINNBSA-N
MW393.44 g/mol
LogP3.84
Rot. Bonds9

About N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide

N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide (PubChem CID 6533578) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide
PubChem CID6533578
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide
SMILESCCCCNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H23N3O4/c1-2-3-16-23-22(27)20(11-7-10-17-8-5-4-6-9-17)24-21(26)18-12-14-19(15-13-18)25(28)29/h4-15H,2-3,16H2,1H3,(H,23,27)(H,24,26)/b10-7+,20-11+
InChIKeyNUKOFPLJWBGBAO-OZNFINNBSA-N
XLogP3.84
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Analyze N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2E,4Z)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide
CID 20833660
4-butoxy-N-[(2Z,4E)-1-(3-hydroxypropylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 6374728
N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 44721547
dimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium
CID 7240948
N-[3-[3-(dimethylamino)propylamino]-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 3126647
4-butoxy-N-[(2E,4E)-1-(ethylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2245743
4-butoxy-N-[(2E,4E)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2255059
4-tert-butyl-N-[(Z)-3-(butylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2175993
2-methylpropyl (2E,4E)-2-benzamido-5-(4-nitrophenyl)penta-2,4-dienoate
CID 7244704
4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2908723
1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665284
(E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide
CID 13036252

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide (CID 6533578) is N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide is CCCCNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide?
The InChIKey is NUKOFPLJWBGBAO-OZNFINNBSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-2-3-16-23-22(27)20(11-7-10-17-8-5-4-6-9-17)24-21(26)18-12-14-19(15-13-18)25(28)29/h4-15H,2-3,16H2,1H3,(H,23,27)(H,24,26)/b10-7+,20-11+.
What are the key properties of N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide?
N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide has a molecular weight of 393.44 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 6533578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).