(E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide

C20H21N3O — CID 7459702

IUPAC(E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide
SMILESCc1cc(C)cc(N/C=C(\C#N)C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C20H21N3O/c1-15-10-16(2)12-19(11-15)23-14-18(13-21)20(24)22-9-8-17-6-4-3-5-7-17/h3-7,10-12,14,23H,8-9H2,1-2H3,(H,22,24)/b18-14+
InChIKeyHGFBPVLUFUAWQR-NBVRZTHBSA-N
MW319.41 g/mol
LogP3.48
Rot. Bonds6

About (E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide

(E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide (PubChem CID 7459702) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide
PubChem CID7459702
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name(E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide
SMILESCc1cc(C)cc(N/C=C(\C#N)C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C20H21N3O/c1-15-10-16(2)12-19(11-15)23-14-18(13-21)20(24)22-9-8-17-6-4-3-5-7-17/h3-7,10-12,14,23H,8-9H2,1-2H3,(H,22,24)/b18-14+
InChIKeyHGFBPVLUFUAWQR-NBVRZTHBSA-N
XLogP3.48
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)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

(Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829346
(Z)-2-cyano-3-(naphthalen-2-ylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835248
(Z)-3-anilino-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829246
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835109
(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835151
(Z)-2-cyano-3-(2,6-diethylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835124
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methylanilino)prop-2-enamide
CID 108829092
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835304
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 108835137
(Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835187
(Z)-2-cyano-N-(2-phenylethyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108835242
(Z)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108842178

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide (CID 7459702) is (E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide is Cc1cc(C)cc(N/C=C(\C#N)C(=O)NCCc2ccccc2)c1.
What is the InChIKey of (E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is HGFBPVLUFUAWQR-NBVRZTHBSA-N. The full InChI is InChI=1S/C20H21N3O/c1-15-10-16(2)12-19(11-15)23-14-18(13-21)20(24)22-9-8-17-6-4-3-5-7-17/h3-7,10-12,14,23H,8-9H2,1-2H3,(H,22,24)/b18-14+.
What are the key properties of (E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide?
(E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 319.41 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 7459702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).