6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]pyridine-2-carbonitrile;(E)-1-(6-methyl-2-pyridinyl)-N-prop-2-ynoxyethanimine

C28H26N6O2 — CID 172953958

IUPAC6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]pyridine-2-carbonitrile;(E)-1-(6-methyl-2-pyridinyl)-N-prop-2-ynoxyethanimine
SMILESC#CCO/N=C(\C)c1cccc(C)n1.C/C(=N\OCC#Cc1cccc(C#N)n1)c1cccc(C)n1
InChIInChI=1S/C17H14N4O.C11H12N2O/c1-13-6-3-10-17(19-13)14(2)21-22-11-5-9-15-7-4-8-16(12-18)20-15;1-4-8-14-13-10(3)11-7-5-6-9(2)12-11/h3-4,6-8,10H,11H2,1-2H3;1,5-7H,8H2,2-3H3/b21-14+;13-10+
InChIKeyPHOQQFFBWWZYNS-JCKQCCKKSA-N
MW478.56 g/mol
LogP4.21
Rot. Bonds6

About 6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]pyridine-2-carbonitrile;(E)-1-(6-methyl-2-pyridinyl)-N-prop-2-ynoxyethanimine

6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]pyridine-2-carbonitrile;(E)-1-(6-methyl-2-pyridinyl)-N-prop-2-ynoxyethanimine (PubChem CID 172953958) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]pyridine-2-carbonitrile;(E)-1-(6-methyl-2-pyridinyl)-N-prop-2-ynoxyethanimine.

Molecular Properties

Compound Name6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]pyridine-2-carbonitrile;(E)-1-(6-methyl-2-pyridinyl)-N-prop-2-ynoxyethanimine
PubChem CID172953958
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]pyridine-2-carbonitrile;(E)-1-(6-methyl-2-pyridinyl)-N-prop-2-ynoxyethanimine
SMILESC#CCO/N=C(\C)c1cccc(C)n1.C/C(=N\OCC#Cc1cccc(C#N)n1)c1cccc(C)n1
InChIInChI=1S/C17H14N4O.C11H12N2O/c1-13-6-3-10-17(19-13)14(2)21-22-11-5-9-15-7-4-8-16(12-18)20-15;1-4-8-14-13-10(3)11-7-5-6-9(2)12-11/h3-4,6-8,10H,11H2,1-2H3;1,5-7H,8H2,2-3H3/b21-14+;13-10+
InChIKeyPHOQQFFBWWZYNS-JCKQCCKKSA-N
XLogP4.21
TPSA105.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]pyridine-2-carbonitrile;(E)-1-(6-methyl-2-pyridinyl)-N-prop-2-ynoxyethanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-[3-[(Z)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]-2-pyridinyl]ethanone
CID 131741413
(Z)-N-[3-(6-bromo-2-pyridinyl)prop-2-ynoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 131740882
(Z)-N-[3-[6-(4-methoxy-6-methyl-2-pyridinyl)-2-pyridinyl]prop-2-ynoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 131740891
(E)-N-[3-(6-bromo-2-pyridinyl)propoxy]-1-(6-methyl-2-pyridinyl)ethanimine;(E)-N-[3-(6-bromo-2-pyridinyl)prop-2-ynoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 172938985
(E)-1-(6-methyl-2-pyridinyl)-N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]ethanimine
CID 50989515
(E)-N-[3-[6-(6-ethyl-3-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 87765415
(E)-1-phenyl-N-prop-2-ynoxyethanimine
CID 6113693
2-[3-(2,3-dimethylphenoxy)prop-1-ynyl]-6-methylpyridine
CID 11322699
N-[3-[6-(N-methoxy-C-methylcarbonimidoyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 123636438
N-methoxy-1-[6-[4-[1-(6-methyl-2-pyridinyl)ethylideneamino]oxybut-1-en-2-yl]-2-pyridinyl]ethanimine
CID 123316303
bis(chloromethyl)-dimethylsilane;(E)-N-[[dimethyl-[[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxymethyl]silyl]methoxy]-1-(6-methyl-2-pyridinyl)ethanimine;(NE)-N-[1-(6-methyl-2-pyridinyl)ethylidene]hydroxylamine
CID 172966086
6-[3-[1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridin-2-amine
CID 123349027

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]pyridine-2-carbonitrile;(E)-1-(6-methyl-2-pyridinyl)-N-prop-2-ynoxyethanimine?
The IUPAC name of 6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]pyridine-2-carbonitrile;(E)-1-(6-methyl-2-pyridinyl)-N-prop-2-ynoxyethanimine (CID 172953958) is 6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]pyridine-2-carbonitrile;(E)-1-(6-methyl-2-pyridinyl)-N-prop-2-ynoxyethanimine.
What is the SMILES notation for 6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]pyridine-2-carbonitrile;(E)-1-(6-methyl-2-pyridinyl)-N-prop-2-ynoxyethanimine?
The canonical SMILES for 6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]pyridine-2-carbonitrile;(E)-1-(6-methyl-2-pyridinyl)-N-prop-2-ynoxyethanimine is C#CCO/N=C(\C)c1cccc(C)n1.C/C(=N\OCC#Cc1cccc(C#N)n1)c1cccc(C)n1.
What is the InChIKey of 6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]pyridine-2-carbonitrile;(E)-1-(6-methyl-2-pyridinyl)-N-prop-2-ynoxyethanimine?
The InChIKey is PHOQQFFBWWZYNS-JCKQCCKKSA-N. The full InChI is InChI=1S/C17H14N4O.C11H12N2O/c1-13-6-3-10-17(19-13)14(2)21-22-11-5-9-15-7-4-8-16(12-18)20-15;1-4-8-14-13-10(3)11-7-5-6-9(2)12-11/h3-4,6-8,10H,11H2,1-2H3;1,5-7H,8H2,2-3H3/b21-14+;13-10+.
What are the key properties of 6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]pyridine-2-carbonitrile;(E)-1-(6-methyl-2-pyridinyl)-N-prop-2-ynoxyethanimine?
6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]pyridine-2-carbonitrile;(E)-1-(6-methyl-2-pyridinyl)-N-prop-2-ynoxyethanimine has a molecular weight of 478.56 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]pyridine-2-carbonitrile;(E)-1-(6-methyl-2-pyridinyl)-N-prop-2-ynoxyethanimine is sourced from PubChem (CID 172953958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).