N-[(E)-1-(butylamino)-3-(3-nitrophenyl)-1-oxobut-2-en-2-yl]benzamide

C21H23N3O4 — CID 99899365

IUPACN-[(E)-1-(butylamino)-3-(3-nitrophenyl)-1-oxobut-2-en-2-yl]benzamide
SMILESCCCCNC(=O)/C(NC(=O)c1ccccc1)=C(/C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O4/c1-3-4-13-22-21(26)19(23-20(25)16-9-6-5-7-10-16)15(2)17-11-8-12-18(14-17)24(27)28/h5-12,14H,3-4,13H2,1-2H3,(H,22,26)(H,23,25)/b19-15+
InChIKeyGZIKBPONQSXADX-XDJHFCHBSA-N
MW381.43 g/mol
LogP3.67
Rot. Bonds8

About N-[(E)-1-(butylamino)-3-(3-nitrophenyl)-1-oxobut-2-en-2-yl]benzamide

N-[(E)-1-(butylamino)-3-(3-nitrophenyl)-1-oxobut-2-en-2-yl]benzamide (PubChem CID 99899365) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[(E)-1-(butylamino)-3-(3-nitrophenyl)-1-oxobut-2-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(butylamino)-3-(3-nitrophenyl)-1-oxobut-2-en-2-yl]benzamide
PubChem CID99899365
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-[(E)-1-(butylamino)-3-(3-nitrophenyl)-1-oxobut-2-en-2-yl]benzamide
SMILESCCCCNC(=O)/C(NC(=O)c1ccccc1)=C(/C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O4/c1-3-4-13-22-21(26)19(23-20(25)16-9-6-5-7-10-16)15(2)17-11-8-12-18(14-17)24(27)28/h5-12,14H,3-4,13H2,1-2H3,(H,22,26)(H,23,25)/b19-15+
InChIKeyGZIKBPONQSXADX-XDJHFCHBSA-N
XLogP3.67
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.67
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'}

Analyze N-[(E)-1-(butylamino)-3-(3-nitrophenyl)-1-oxobut-2-en-2-yl]benzamide 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-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-[(Z)-1-(3-nitrophenyl)butylideneamino]benzamide
CID 9058741
(Z)-2-benzamido-3-(4-nitrophenyl)but-2-enoic acid
CID 819831
N-[3-[2-(butylamino)-1-cyano-2-oxoethylidene]isoindol-1-yl]-3-nitrobenzamide
CID 4907748
N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide
CID 6533578
N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 44721547
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)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17176351
N-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 20834470
3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17223003
N-[(E)-3-(2-methoxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6152917

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(butylamino)-3-(3-nitrophenyl)-1-oxobut-2-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(butylamino)-3-(3-nitrophenyl)-1-oxobut-2-en-2-yl]benzamide (CID 99899365) is N-[(E)-1-(butylamino)-3-(3-nitrophenyl)-1-oxobut-2-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(butylamino)-3-(3-nitrophenyl)-1-oxobut-2-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(butylamino)-3-(3-nitrophenyl)-1-oxobut-2-en-2-yl]benzamide is CCCCNC(=O)/C(NC(=O)c1ccccc1)=C(/C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-1-(butylamino)-3-(3-nitrophenyl)-1-oxobut-2-en-2-yl]benzamide?
The InChIKey is GZIKBPONQSXADX-XDJHFCHBSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-3-4-13-22-21(26)19(23-20(25)16-9-6-5-7-10-16)15(2)17-11-8-12-18(14-17)24(27)28/h5-12,14H,3-4,13H2,1-2H3,(H,22,26)(H,23,25)/b19-15+.
What are the key properties of N-[(E)-1-(butylamino)-3-(3-nitrophenyl)-1-oxobut-2-en-2-yl]benzamide?
N-[(E)-1-(butylamino)-3-(3-nitrophenyl)-1-oxobut-2-en-2-yl]benzamide has a molecular weight of 381.43 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(butylamino)-3-(3-nitrophenyl)-1-oxobut-2-en-2-yl]benzamide is sourced from PubChem (CID 99899365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).