(E)-N-[2-(2-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide

C21H23N3O4 — CID 31974336

IUPAC(E)-N-[2-(2-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23N3O4/c1-3-14-23(15-20(25)22-19-7-5-4-6-16(19)2)21(26)13-10-17-8-11-18(12-9-17)24(27)28/h4-13H,3,14-15H2,1-2H3,(H,22,25)/b13-10+
InChIKeyNLPFSGAUFPIPSZ-JLHYYAGUSA-N
MW381.43 g/mol
LogP3.79
Rot. Bonds8

About (E)-N-[2-(2-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide

(E)-N-[2-(2-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide (PubChem CID 31974336) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (E)-N-[2-(2-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide
PubChem CID31974336
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(E)-N-[2-(2-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23N3O4/c1-3-14-23(15-20(25)22-19-7-5-4-6-16(19)2)21(26)13-10-17-8-11-18(12-9-17)24(27)28/h4-13H,3,14-15H2,1-2H3,(H,22,25)/b13-10+
InChIKeyNLPFSGAUFPIPSZ-JLHYYAGUSA-N
XLogP3.79
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.79
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'}

Analyze (E)-N-[2-(2-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide 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-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 4310307
(E)-3-(5-bromofuran-2-yl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylprop-2-enamide
CID 31974354
2-[[2-(N-methyl-4-nitroanilino)-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 38177725
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 3969664
ethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate
CID 38681937
2-[[2-(2-chloro-4-nitrophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 2561598
2-amino-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide;hydrochloride
CID 119267479
N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 4054310
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4266757
2-methyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylcyclopropane-1-carboxamide
CID 42990004
(E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(2-nitrophenyl)-N-propylprop-2-enamide
CID 26730414
2-ethyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbutanamide
CID 112790013

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide?
The IUPAC name of (E)-N-[2-(2-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide (CID 31974336) is (E)-N-[2-(2-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide is CCCN(CC(=O)Nc1ccccc1C)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-[2-(2-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide?
The InChIKey is NLPFSGAUFPIPSZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-3-14-23(15-20(25)22-19-7-5-4-6-16(19)2)21(26)13-10-17-8-11-18(12-9-17)24(27)28/h4-13H,3,14-15H2,1-2H3,(H,22,25)/b13-10+.
What are the key properties of (E)-N-[2-(2-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide?
(E)-N-[2-(2-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide has a molecular weight of 381.43 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide is sourced from PubChem (CID 31974336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).