(E)-3-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)prop-2-enamide

C17H16N2O3 — CID 896750

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)prop-2-enamide
SMILESCc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H16N2O3/c1-11-7-12(2)18-16(8-11)19-17(20)6-4-13-3-5-14-15(9-13)22-10-21-14/h3-9H,10H2,1-2H3,(H,18,19,20)/b6-4+
InChIKeyCEODLKMAADIWHM-GQCTYLIASA-N
MW296.33 g/mol
LogP3.08
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)prop-2-enamide (PubChem CID 896750) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)prop-2-enamide
PubChem CID896750
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)prop-2-enamide
SMILESCc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H16N2O3/c1-11-7-12(2)18-16(8-11)19-17(20)6-4-13-3-5-14-15(9-13)22-10-21-14/h3-9H,10H2,1-2H3,(H,18,19,20)/b6-4+
InChIKeyCEODLKMAADIWHM-GQCTYLIASA-N
XLogP3.08
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.08
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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Related Compounds

N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine
CID 11210285
N-(4-methylpyridin-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1116221
(2E)-2-cyano-3-(4-methoxyphenyl)-N-(6-methylpyridin-2-yl)prop-2-enamide
CID 5548035
3-Benzo[1,3]dioxol-5-yl-N-(6-methyl-pyridin-2-yl)-acrylamide
CID 785883
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloropyridin-2-yl)prop-2-enamide
CID 842577
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-2-pyridinyl)acrylamide
CID 844451
(E)-N-(5-(3-(3-(benzo[d][1,3]dioxol-5-yl)pyrrolidin-1-yl)-3-oxoprop-1-en-1-yl)pyridin-2-yl)acetamide
CID 122243066
(2E)-3-(3,4-dimethoxyphenyl)-N-(4,6-dimethylpyrimidin-2-yl)prop-2-enamide
CID 750489
N-{[(1,3-benzodioxol-5-ylmethyl)amino][(4,6-dimethyl-2-pyrimidinyl)amino]methylene}-N'-phenylurea
CID 2212688
1-(1,3-Benzodioxol-5-yl)-3-(4,6-dimethylpyridin-2-yl)urea
CID 6466515
N-[6-(1,3-benzodioxol-5-yl)-2-phenylpyrimidin-4-yl]cyclopropanecarboxamide
CID 44451499
N-[6-(1,3-benzodioxol-5-yl)-2-phenylpyrimidin-4-yl]butanamide
CID 44451500

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)prop-2-enamide (CID 896750) is (E)-3-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)prop-2-enamide is Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)prop-2-enamide?
The InChIKey is CEODLKMAADIWHM-GQCTYLIASA-N. The full InChI is InChI=1S/C17H16N2O3/c1-11-7-12(2)18-16(8-11)19-17(20)6-4-13-3-5-14-15(9-13)22-10-21-14/h3-9H,10H2,1-2H3,(H,18,19,20)/b6-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)prop-2-enamide has a molecular weight of 296.33 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)prop-2-enamide is sourced from PubChem (CID 896750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).