(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide

C25H23N3O2 — CID 108849686

IUPAC(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
SMILESCCN(/C=C(/C#N)C(=O)Nc1ccc(Oc2ccccc2)cc1)Cc1ccccc1
InChIInChI=1S/C25H23N3O2/c1-2-28(18-20-9-5-3-6-10-20)19-21(17-26)25(29)27-22-13-15-24(16-14-22)30-23-11-7-4-8-12-23/h3-16,19H,2,18H2,1H3,(H,27,29)/b21-19-
InChIKeyPGRRNDRKXQGBRF-VZCXRCSSSA-N
MW397.48 g/mol
LogP5.35
Rot. Bonds8

About (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide

(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide (PubChem CID 108849686) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
PubChem CID108849686
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
SMILESCCN(/C=C(/C#N)C(=O)Nc1ccc(Oc2ccccc2)cc1)Cc1ccccc1
InChIInChI=1S/C25H23N3O2/c1-2-28(18-20-9-5-3-6-10-20)19-21(17-26)25(29)27-22-13-15-24(16-14-22)30-23-11-7-4-8-12-23/h3-16,19H,2,18H2,1H3,(H,27,29)/b21-19-
InChIKeyPGRRNDRKXQGBRF-VZCXRCSSSA-N
XLogP5.35
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)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-(dibenzylamino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849689
(Z)-N-(4-aminophenyl)-3-[benzyl(ethyl)amino]-2-cyanoprop-2-enamide
CID 108818084
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820694
(Z)-N-(4-aminophenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108818087
(Z)-3-[benzyl(ethyl)amino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824422
(Z)-N-(4-acetamidophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide
CID 108818639
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857509
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855511
(Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827409
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825168
(Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849606
(Z)-N-(4-amino-2-chlorophenyl)-3-[benzyl(ethyl)amino]-2-cyanoprop-2-enamide
CID 108859545

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide (CID 108849686) is (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide is CCN(/C=C(/C#N)C(=O)Nc1ccc(Oc2ccccc2)cc1)Cc1ccccc1.
What is the InChIKey of (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide?
The InChIKey is PGRRNDRKXQGBRF-VZCXRCSSSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-2-28(18-20-9-5-3-6-10-20)19-21(17-26)25(29)27-22-13-15-24(16-14-22)30-23-11-7-4-8-12-23/h3-16,19H,2,18H2,1H3,(H,27,29)/b21-19-.
What are the key properties of (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide?
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide has a molecular weight of 397.48 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108849686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).