(E)-2-cyano-3-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C18H17N3O — CID 112979568

IUPAC(E)-2-cyano-3-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCc1ccc(C)c(/C=C(\C#N)C(=O)NCc2cccnc2)c1
InChIInChI=1S/C18H17N3O/c1-13-5-6-14(2)16(8-13)9-17(10-19)18(22)21-12-15-4-3-7-20-11-15/h3-9,11H,12H2,1-2H3,(H,21,22)/b17-9+
InChIKeyLCMFFNRQXZQDBP-RQZCQDPDSA-N
MW291.35 g/mol
LogP2.92
Rot. Bonds4

About (E)-2-cyano-3-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-2-cyano-3-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 112979568) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID112979568
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name(E)-2-cyano-3-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCc1ccc(C)c(/C=C(\C#N)C(=O)NCc2cccnc2)c1
InChIInChI=1S/C18H17N3O/c1-13-5-6-14(2)16(8-13)9-17(10-19)18(22)21-12-15-4-3-7-20-11-15/h3-9,11H,12H2,1-2H3,(H,21,22)/b17-9+
InChIKeyLCMFFNRQXZQDBP-RQZCQDPDSA-N
XLogP2.92
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.92
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

(E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 112979558
(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837375
(E)-2-cyano-3-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 82108739
(E)-2-cyano-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 6122772
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 17373391
(E)-2-cyano-3-(furan-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 40527924
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837522
N'-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)oxamide
CID 3114033
(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 6140309
ethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate
CID 108837583
N'-[(3-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)oxamide
CID 108984681
(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837338

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 112979568) is (E)-2-cyano-3-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is Cc1ccc(C)c(/C=C(\C#N)C(=O)NCc2cccnc2)c1.
What is the InChIKey of (E)-2-cyano-3-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is LCMFFNRQXZQDBP-RQZCQDPDSA-N. The full InChI is InChI=1S/C18H17N3O/c1-13-5-6-14(2)16(8-13)9-17(10-19)18(22)21-12-15-4-3-7-20-11-15/h3-9,11H,12H2,1-2H3,(H,21,22)/b17-9+.
What are the key properties of (E)-2-cyano-3-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 291.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 112979568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).