(E)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide;hydrochloride

C16H17ClN2O3 — CID 45488710

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide;hydrochloride
SMILESCOc1ccc(/C=C/C(=O)Nc2ccncc2)cc1OC.Cl
InChIInChI=1S/C16H16N2O3.ClH/c1-20-14-5-3-12(11-15(14)21-2)4-6-16(19)18-13-7-9-17-10-8-13;/h3-11H,1-2H3,(H,17,18,19);1H/b6-4+;
InChIKeyQEVQIWIATKYFNK-CVDVRWGVSA-N
MW320.78 g/mol
LogP3.17
Rot. Bonds5

About (E)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide;hydrochloride

(E)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide;hydrochloride (PubChem CID 45488710) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide;hydrochloride
PubChem CID45488710
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide;hydrochloride
SMILESCOc1ccc(/C=C/C(=O)Nc2ccncc2)cc1OC.Cl
InChIInChI=1S/C16H16N2O3.ClH/c1-20-14-5-3-12(11-15(14)21-2)4-6-16(19)18-13-7-9-17-10-8-13;/h3-11H,1-2H3,(H,17,18,19);1H/b6-4+;
InChIKeyQEVQIWIATKYFNK-CVDVRWGVSA-N
XLogP3.17
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide;hydrochloride (CID 45488710) is (E)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide;hydrochloride is COc1ccc(/C=C/C(=O)Nc2ccncc2)cc1OC.Cl.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide;hydrochloride?
The InChIKey is QEVQIWIATKYFNK-CVDVRWGVSA-N. The full InChI is InChI=1S/C16H16N2O3.ClH/c1-20-14-5-3-12(11-15(14)21-2)4-6-16(19)18-13-7-9-17-10-8-13;/h3-11H,1-2H3,(H,17,18,19);1H/b6-4+;.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide;hydrochloride?
(E)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide;hydrochloride has a molecular weight of 320.78 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide;hydrochloride is sourced from PubChem (CID 45488710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).