2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide

C22H25N3O — CID 3980372

IUPAC2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide
SMILESCCN(CC)c1ccc(C=C(C#N)C(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C22H25N3O/c1-5-25(6-2)20-12-10-18(11-13-20)14-19(15-23)22(26)24-21-16(3)8-7-9-17(21)4/h7-14H,5-6H2,1-4H3,(H,24,26)
InChIKeyYTLXHEOLRRKZCE-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.70
Rot. Bonds6

About 2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide

2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide (PubChem CID 3980372) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide
PubChem CID3980372
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide
SMILESCCN(CC)c1ccc(C=C(C#N)C(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C22H25N3O/c1-5-25(6-2)20-12-10-18(11-13-20)14-19(15-23)22(26)24-21-16(3)8-7-9-17(21)4/h7-14H,5-6H2,1-4H3,(H,24,26)
InChIKeyYTLXHEOLRRKZCE-UHFFFAOYSA-N
XLogP4.70
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)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-[4-(diethylamino)phenyl]-N-(3-hydroxyphenyl)prop-2-enamide
CID 2344117
2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxyphenyl)prop-2-enamide
CID 4575288
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide
CID 729380
ethyl 2-[[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]benzoate
CID 73260157
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 682401
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 6181068
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 160773322
2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 3674797
(Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126247855
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 7911689

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide (CID 3980372) is 2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide is CCN(CC)c1ccc(C=C(C#N)C(=O)Nc2c(C)cccc2C)cc1.
What is the InChIKey of 2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide?
The InChIKey is YTLXHEOLRRKZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-5-25(6-2)20-12-10-18(11-13-20)14-19(15-23)22(26)24-21-16(3)8-7-9-17(21)4/h7-14H,5-6H2,1-4H3,(H,24,26).
What are the key properties of 2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide?
2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide has a molecular weight of 347.46 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 3980372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).