(2E,3E)-6-(aminomethyl)-2-[(Z)-but-2-enylidene]-3-(methylaminomethylidene)-1H-pyridin-4-one;ethane

C14H23N3O — CID 142302093

IUPAC(2E,3E)-6-(aminomethyl)-2-[(Z)-but-2-enylidene]-3-(methylaminomethylidene)-1H-pyridin-4-one;ethane
SMILESC/C=C\C=c1\[nH]c(CN)cc(=O)\c1=C\NC.CC
InChIInChI=1S/C12H17N3O.C2H6/c1-3-4-5-11-10(8-14-2)12(16)6-9(7-13)15-11;1-2/h3-6,8,14-15H,7,13H2,1-2H3;1-2H3/b4-3-,10-8+,11-5+;
InChIKeyRYPXJLKUISZCAH-NLXIYYAHSA-N
MW249.36 g/mol
LogP0.17
Rot. Bonds3

About (2E,3E)-6-(aminomethyl)-2-[(Z)-but-2-enylidene]-3-(methylaminomethylidene)-1H-pyridin-4-one;ethane

(2E,3E)-6-(aminomethyl)-2-[(Z)-but-2-enylidene]-3-(methylaminomethylidene)-1H-pyridin-4-one;ethane (PubChem CID 142302093) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is (2E,3E)-6-(aminomethyl)-2-[(Z)-but-2-enylidene]-3-(methylaminomethylidene)-1H-pyridin-4-one;ethane.

Molecular Properties

Compound Name(2E,3E)-6-(aminomethyl)-2-[(Z)-but-2-enylidene]-3-(methylaminomethylidene)-1H-pyridin-4-one;ethane
PubChem CID142302093
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name(2E,3E)-6-(aminomethyl)-2-[(Z)-but-2-enylidene]-3-(methylaminomethylidene)-1H-pyridin-4-one;ethane
SMILESC/C=C\C=c1\[nH]c(CN)cc(=O)\c1=C\NC.CC
InChIInChI=1S/C12H17N3O.C2H6/c1-3-4-5-11-10(8-14-2)12(16)6-9(7-13)15-11;1-2/h3-6,8,14-15H,7,13H2,1-2H3;1-2H3/b4-3-,10-8+,11-5+;
InChIKeyRYPXJLKUISZCAH-NLXIYYAHSA-N
XLogP0.17
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2E,3E)-6-(aminomethyl)-2-[(Z)-but-2-enylidene]-3-(methylaminomethylidene)-1H-pyridin-4-one;ethane?
The IUPAC name of (2E,3E)-6-(aminomethyl)-2-[(Z)-but-2-enylidene]-3-(methylaminomethylidene)-1H-pyridin-4-one;ethane (CID 142302093) is (2E,3E)-6-(aminomethyl)-2-[(Z)-but-2-enylidene]-3-(methylaminomethylidene)-1H-pyridin-4-one;ethane.
What is the SMILES notation for (2E,3E)-6-(aminomethyl)-2-[(Z)-but-2-enylidene]-3-(methylaminomethylidene)-1H-pyridin-4-one;ethane?
The canonical SMILES for (2E,3E)-6-(aminomethyl)-2-[(Z)-but-2-enylidene]-3-(methylaminomethylidene)-1H-pyridin-4-one;ethane is C/C=C\C=c1\[nH]c(CN)cc(=O)\c1=C\NC.CC.
What is the InChIKey of (2E,3E)-6-(aminomethyl)-2-[(Z)-but-2-enylidene]-3-(methylaminomethylidene)-1H-pyridin-4-one;ethane?
The InChIKey is RYPXJLKUISZCAH-NLXIYYAHSA-N. The full InChI is InChI=1S/C12H17N3O.C2H6/c1-3-4-5-11-10(8-14-2)12(16)6-9(7-13)15-11;1-2/h3-6,8,14-15H,7,13H2,1-2H3;1-2H3/b4-3-,10-8+,11-5+;.
What are the key properties of (2E,3E)-6-(aminomethyl)-2-[(Z)-but-2-enylidene]-3-(methylaminomethylidene)-1H-pyridin-4-one;ethane?
(2E,3E)-6-(aminomethyl)-2-[(Z)-but-2-enylidene]-3-(methylaminomethylidene)-1H-pyridin-4-one;ethane has a molecular weight of 249.36 g/mol, XLogP of 0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-6-(aminomethyl)-2-[(Z)-but-2-enylidene]-3-(methylaminomethylidene)-1H-pyridin-4-one;ethane is sourced from PubChem (CID 142302093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).