(E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

C19H19N3O4 — CID 112979558

IUPAC(E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1/C=C(\C#N)C(=O)NCc1cccnc1
InChIInChI=1S/C19H19N3O4/c1-24-16-9-18(26-3)17(25-2)8-14(16)7-15(10-20)19(23)22-12-13-5-4-6-21-11-13/h4-9,11H,12H2,1-3H3,(H,22,23)/b15-7+
InChIKeyDLHDESNDSHRJRU-VIZOYTHASA-N
MW353.38 g/mol
LogP2.33
Rot. Bonds7

About (E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

(E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 112979558) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is (E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID112979558
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name(E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1/C=C(\C#N)C(=O)NCc1cccnc1
InChIInChI=1S/C19H19N3O4/c1-24-16-9-18(26-3)17(25-2)8-14(16)7-15(10-20)19(23)22-12-13-5-4-6-21-11-13/h4-9,11H,12H2,1-3H3,(H,22,23)/b15-7+
InChIKeyDLHDESNDSHRJRU-VIZOYTHASA-N
XLogP2.33
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-3-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 112979568
(Z)-N-benzyl-2-cyano-3-(4,5-dimethoxy-2-methylphenyl)prop-2-enamide
CID 124570330
(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
(Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837295
(E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 35635544
(E)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 112979619
(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
N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide
CID 4318535
(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-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide (CID 112979558) is (E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(OC)c(OC)cc1/C=C(\C#N)C(=O)NCc1cccnc1.
What is the InChIKey of (E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is DLHDESNDSHRJRU-VIZOYTHASA-N. The full InChI is InChI=1S/C19H19N3O4/c1-24-16-9-18(26-3)17(25-2)8-14(16)7-15(10-20)19(23)22-12-13-5-4-6-21-11-13/h4-9,11H,12H2,1-3H3,(H,22,23)/b15-7+.
What are the key properties of (E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 353.38 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 112979558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).