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

C22H25N3O — CID 108820694

IUPAC(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCCN(/C=C(/C#N)C(=O)Nc1ccc(C(C)C)cc1)Cc1ccccc1
InChIInChI=1S/C22H25N3O/c1-4-25(15-18-8-6-5-7-9-18)16-20(14-23)22(26)24-21-12-10-19(11-13-21)17(2)3/h5-13,16-17H,4,15H2,1-3H3,(H,24,26)/b20-16-
InChIKeyGWDXQJMYKFXAQQ-SILNSSARSA-N
MW347.46 g/mol
LogP4.68
Rot. Bonds7

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

(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 108820694) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID108820694
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCCN(/C=C(/C#N)C(=O)Nc1ccc(C(C)C)cc1)Cc1ccccc1
InChIInChI=1S/C22H25N3O/c1-4-25(15-18-8-6-5-7-9-18)16-20(14-23)22(26)24-21-12-10-19(11-13-21)17(2)3/h5-13,16-17H,4,15H2,1-3H3,(H,24,26)/b20-16-
InChIKeyGWDXQJMYKFXAQQ-SILNSSARSA-N
XLogP4.68
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
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'}

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Related Compounds

(Z)-N-(4-aminophenyl)-3-[benzyl(ethyl)amino]-2-cyanoprop-2-enamide
CID 108818084
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849686
(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-dichlorophenyl)prop-2-enamide
CID 108825168
(Z)-2-cyano-3-(dibenzylamino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849689
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857509
(Z)-N-(4-amino-2-chlorophenyl)-3-[benzyl(ethyl)amino]-2-cyanoprop-2-enamide
CID 108859545
(Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827409
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860116
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855511

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide (CID 108820694) is (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide is CCN(/C=C(/C#N)C(=O)Nc1ccc(C(C)C)cc1)Cc1ccccc1.
What is the InChIKey of (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is GWDXQJMYKFXAQQ-SILNSSARSA-N. The full InChI is InChI=1S/C22H25N3O/c1-4-25(15-18-8-6-5-7-9-18)16-20(14-23)22(26)24-21-12-10-19(11-13-21)17(2)3/h5-13,16-17H,4,15H2,1-3H3,(H,24,26)/b20-16-.
What are the key properties of (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide?
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 347.46 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 108820694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).