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

C19H19N3O4 — CID 112979602

IUPAC(E)-2-cyano-N-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)NCc2ccncc2)cc(OC)c1OC
InChIInChI=1S/C19H19N3O4/c1-24-16-9-14(10-17(25-2)18(16)26-3)8-15(11-20)19(23)22-12-13-4-6-21-7-5-13/h4-10H,12H2,1-3H3,(H,22,23)/b15-8+
InChIKeyWSSQDTCBRCONFB-OVCLIPMQSA-N
MW353.38 g/mol
LogP2.33
Rot. Bonds7

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

(E)-2-cyano-N-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 112979602) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is (E)-2-cyano-N-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID112979602
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name(E)-2-cyano-N-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)NCc2ccncc2)cc(OC)c1OC
InChIInChI=1S/C19H19N3O4/c1-24-16-9-14(10-17(25-2)18(16)26-3)8-15(11-20)19(23)22-12-13-4-6-21-7-5-13/h4-10H,12H2,1-3H3,(H,22,23)/b15-8+
InChIKeyWSSQDTCBRCONFB-OVCLIPMQSA-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-(3-fluoro-4-methoxyphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 112979612
(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
CID 7515561
(Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2275542
N-benzyl-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879719
(E)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 112979619
(E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 112979583
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7481192
(Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide
CID 124656992
N-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide
CID 5123972
ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate
CID 177431632
(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 17264600

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 112979602) is (E)-2-cyano-N-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)NCc2ccncc2)cc(OC)c1OC.
What is the InChIKey of (E)-2-cyano-N-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is WSSQDTCBRCONFB-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-24-16-9-14(10-17(25-2)18(16)26-3)8-15(11-20)19(23)22-12-13-4-6-21-7-5-13/h4-10H,12H2,1-3H3,(H,22,23)/b15-8+.
What are the key properties of (E)-2-cyano-N-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(pyridin-4-ylmethyl)-3-(3,4,5-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-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 112979602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).