(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

C21H23N3O — CID 108857509

IUPAC(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCCN(/C=C(/C#N)C(=O)Nc1cccc(C)c1C)Cc1ccccc1
InChIInChI=1S/C21H23N3O/c1-4-24(14-18-10-6-5-7-11-18)15-19(13-22)21(25)23-20-12-8-9-16(2)17(20)3/h5-12,15H,4,14H2,1-3H3,(H,23,25)/b19-15-
InChIKeyXVXJMFMNLKZSQH-CYVLTUHYSA-N
MW333.44 g/mol
LogP4.17
Rot. Bonds6

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

(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 108857509) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
PubChem CID108857509
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCCN(/C=C(/C#N)C(=O)Nc1cccc(C)c1C)Cc1ccccc1
InChIInChI=1S/C21H23N3O/c1-4-24(14-18-10-6-5-7-11-18)15-19(13-22)21(25)23-20-12-8-9-16(2)17(20)3/h5-12,15H,4,14H2,1-3H3,(H,23,25)/b19-15-
InChIKeyXVXJMFMNLKZSQH-CYVLTUHYSA-N
XLogP4.17
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.17
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)-3-[benzyl(ethyl)amino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824422
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825168
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860116
(Z)-N-(4-amino-2-chlorophenyl)-3-[benzyl(ethyl)amino]-2-cyanoprop-2-enamide
CID 108859545
(Z)-N-(4-aminophenyl)-3-[benzyl(ethyl)amino]-2-cyanoprop-2-enamide
CID 108818084
(Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843352
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849686
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820694
(Z)-2-cyano-3-(dipropylamino)-N-(2-methylphenyl)prop-2-enamide
CID 108821492
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide
CID 108857390
(Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824426
(Z)-N-(3-acetylphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108856766

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (CID 108857509) is (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is CCN(/C=C(/C#N)C(=O)Nc1cccc(C)c1C)Cc1ccccc1.
What is the InChIKey of (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The InChIKey is XVXJMFMNLKZSQH-CYVLTUHYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-4-24(14-18-10-6-5-7-11-18)15-19(13-22)21(25)23-20-12-8-9-16(2)17(20)3/h5-12,15H,4,14H2,1-3H3,(H,23,25)/b19-15-.
What are the key properties of (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 333.44 g/mol, XLogP of 4.17, 6 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-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 108857509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).