(E)-2-cyano-3-[4-(dimethylamino)-3-nitrophenyl]-N-(4-ethylphenyl)prop-2-enamide

C20H20N4O3 — CID 8015185

IUPAC(E)-2-cyano-3-[4-(dimethylamino)-3-nitrophenyl]-N-(4-ethylphenyl)prop-2-enamide
SMILESCCc1ccc(NC(=O)/C(C#N)=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H20N4O3/c1-4-14-5-8-17(9-6-14)22-20(25)16(13-21)11-15-7-10-18(23(2)3)19(12-15)24(26)27/h5-12H,4H2,1-3H3,(H,22,25)/b16-11+
InChIKeyKXQGITPPWYSJDJ-LFIBNONCSA-N
MW364.41 g/mol
LogP3.77
Rot. Bonds6

About (E)-2-cyano-3-[4-(dimethylamino)-3-nitrophenyl]-N-(4-ethylphenyl)prop-2-enamide

(E)-2-cyano-3-[4-(dimethylamino)-3-nitrophenyl]-N-(4-ethylphenyl)prop-2-enamide (PubChem CID 8015185) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(dimethylamino)-3-nitrophenyl]-N-(4-ethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(dimethylamino)-3-nitrophenyl]-N-(4-ethylphenyl)prop-2-enamide
PubChem CID8015185
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name(E)-2-cyano-3-[4-(dimethylamino)-3-nitrophenyl]-N-(4-ethylphenyl)prop-2-enamide
SMILESCCc1ccc(NC(=O)/C(C#N)=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H20N4O3/c1-4-14-5-8-17(9-6-14)22-20(25)16(13-21)11-15-7-10-18(23(2)3)19(12-15)24(26)27/h5-12H,4H2,1-3H3,(H,22,25)/b16-11+
InChIKeyKXQGITPPWYSJDJ-LFIBNONCSA-N
XLogP3.77
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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 (E)-2-cyano-3-[4-(dimethylamino)-3-nitrophenyl]-N-(4-ethylphenyl)prop-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

2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4002691
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713671
(Z)-2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713670
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 2378159
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 7967214
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide
CID 4809597
2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]propanedinitrile
CID 7661919
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 40654992
methyl 4-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 1271868
(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 6308959
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126382280
(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 21209303

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(dimethylamino)-3-nitrophenyl]-N-(4-ethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(dimethylamino)-3-nitrophenyl]-N-(4-ethylphenyl)prop-2-enamide (CID 8015185) is (E)-2-cyano-3-[4-(dimethylamino)-3-nitrophenyl]-N-(4-ethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(dimethylamino)-3-nitrophenyl]-N-(4-ethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(dimethylamino)-3-nitrophenyl]-N-(4-ethylphenyl)prop-2-enamide is CCc1ccc(NC(=O)/C(C#N)=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-(dimethylamino)-3-nitrophenyl]-N-(4-ethylphenyl)prop-2-enamide?
The InChIKey is KXQGITPPWYSJDJ-LFIBNONCSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-4-14-5-8-17(9-6-14)22-20(25)16(13-21)11-15-7-10-18(23(2)3)19(12-15)24(26)27/h5-12H,4H2,1-3H3,(H,22,25)/b16-11+.
What are the key properties of (E)-2-cyano-3-[4-(dimethylamino)-3-nitrophenyl]-N-(4-ethylphenyl)prop-2-enamide?
(E)-2-cyano-3-[4-(dimethylamino)-3-nitrophenyl]-N-(4-ethylphenyl)prop-2-enamide has a molecular weight of 364.41 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(dimethylamino)-3-nitrophenyl]-N-(4-ethylphenyl)prop-2-enamide is sourced from PubChem (CID 8015185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).