5-[(E)-1-[4-chloro-5-(methylamino)-3-pyridinyl]but-1-enyl]-2,4-dimethylbenzonitrile;3-methylcyclohexan-1-ol

C26H34ClN3O — CID 142502940

IUPAC5-[(E)-1-[4-chloro-5-(methylamino)-3-pyridinyl]but-1-enyl]-2,4-dimethylbenzonitrile;3-methylcyclohexan-1-ol
SMILESCC/C=C(\c1cc(C#N)c(C)cc1C)c1cncc(NC)c1Cl.CC1CCCC(O)C1
InChIInChI=1S/C19H20ClN3.C7H14O/c1-5-6-15(17-10-23-11-18(22-4)19(17)20)16-8-14(9-21)12(2)7-13(16)3;1-6-3-2-4-7(8)5-6/h6-8,10-11,22H,5H2,1-4H3;6-8H,2-5H2,1H3/b15-6+;
InChIKeyKXAYSFRBUKYOFG-AWXXIEIHSA-N
MW440.03 g/mol
LogP6.66
Rot. Bonds4

About 5-[(E)-1-[4-chloro-5-(methylamino)-3-pyridinyl]but-1-enyl]-2,4-dimethylbenzonitrile;3-methylcyclohexan-1-ol

5-[(E)-1-[4-chloro-5-(methylamino)-3-pyridinyl]but-1-enyl]-2,4-dimethylbenzonitrile;3-methylcyclohexan-1-ol (PubChem CID 142502940) has the molecular formula C26H34ClN3O and a molecular weight of 440.03 g/mol. Its IUPAC name is 5-[(E)-1-[4-chloro-5-(methylamino)-3-pyridinyl]but-1-enyl]-2,4-dimethylbenzonitrile;3-methylcyclohexan-1-ol.

Molecular Properties

Compound Name5-[(E)-1-[4-chloro-5-(methylamino)-3-pyridinyl]but-1-enyl]-2,4-dimethylbenzonitrile;3-methylcyclohexan-1-ol
PubChem CID142502940
Molecular FormulaC26H34ClN3O
Molecular Weight440.03 g/mol
Exact Mass439.24
IUPAC Name5-[(E)-1-[4-chloro-5-(methylamino)-3-pyridinyl]but-1-enyl]-2,4-dimethylbenzonitrile;3-methylcyclohexan-1-ol
SMILESCC/C=C(\c1cc(C#N)c(C)cc1C)c1cncc(NC)c1Cl.CC1CCCC(O)C1
InChIInChI=1S/C19H20ClN3.C7H14O/c1-5-6-15(17-10-23-11-18(22-4)19(17)20)16-8-14(9-21)12(2)7-13(16)3;1-6-3-2-4-7(8)5-6/h6-8,10-11,22H,5H2,1-4H3;6-8H,2-5H2,1H3/b15-6+;
InChIKeyKXAYSFRBUKYOFG-AWXXIEIHSA-N
XLogP6.66
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.03
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(E)-1-[4-chloro-5-(methylamino)-3-pyridinyl]but-1-enyl]-2,4-dimethylbenzonitrile;3-methylcyclohexan-1-ol with MolForge

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Related Compounds

2,4-dimethyl-5-[(E)-1-[4-methyl-5-(methylamino)-3-pyridinyl]but-1-enyl]benzonitrile;ethane;methylcyclobutane;propane
CID 142503023
5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;ethane;formamide;methylcyclohexane
CID 142502970
5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol
CID 142503369
5-[(E)-1-(5-amino-4-ethyl-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile
CID 142503290
5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)pent-1-enyl]-2,4-dimethylbenzonitrile;5,7-dimethyloctan-2-one;ethane
CID 142503096
1-cyclobutyl-4-methylcyclohexane;2,4-dimethyl-5-[(E)-1-(2,3,3-trimethylbutan-2-yloxyamino)pent-1-enyl]benzonitrile
CID 142503107
5-[(E)-1-(3-amino-2,6-difluorophenyl)but-1-enyl]-2,4-dimethylbenzonitrile
CID 142503046
ethane;(1R)-3-methylcyclohexan-1-ol
CID 145275507
2-[(3-hydroxycyclohexyl)methylamino]-4-methylbenzonitrile
CID 114147390
methanamine;3-methylcyclohexan-1-ol
CID 174923816
2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile
CID 58587579
3-[(4-methylcycloheptyl)amino]pyridine-4-carbonitrile
CID 102809585

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-[4-chloro-5-(methylamino)-3-pyridinyl]but-1-enyl]-2,4-dimethylbenzonitrile;3-methylcyclohexan-1-ol?
The IUPAC name of 5-[(E)-1-[4-chloro-5-(methylamino)-3-pyridinyl]but-1-enyl]-2,4-dimethylbenzonitrile;3-methylcyclohexan-1-ol (CID 142502940) is 5-[(E)-1-[4-chloro-5-(methylamino)-3-pyridinyl]but-1-enyl]-2,4-dimethylbenzonitrile;3-methylcyclohexan-1-ol.
What is the SMILES notation for 5-[(E)-1-[4-chloro-5-(methylamino)-3-pyridinyl]but-1-enyl]-2,4-dimethylbenzonitrile;3-methylcyclohexan-1-ol?
The canonical SMILES for 5-[(E)-1-[4-chloro-5-(methylamino)-3-pyridinyl]but-1-enyl]-2,4-dimethylbenzonitrile;3-methylcyclohexan-1-ol is CC/C=C(\c1cc(C#N)c(C)cc1C)c1cncc(NC)c1Cl.CC1CCCC(O)C1.
What is the InChIKey of 5-[(E)-1-[4-chloro-5-(methylamino)-3-pyridinyl]but-1-enyl]-2,4-dimethylbenzonitrile;3-methylcyclohexan-1-ol?
The InChIKey is KXAYSFRBUKYOFG-AWXXIEIHSA-N. The full InChI is InChI=1S/C19H20ClN3.C7H14O/c1-5-6-15(17-10-23-11-18(22-4)19(17)20)16-8-14(9-21)12(2)7-13(16)3;1-6-3-2-4-7(8)5-6/h6-8,10-11,22H,5H2,1-4H3;6-8H,2-5H2,1H3/b15-6+;.
What are the key properties of 5-[(E)-1-[4-chloro-5-(methylamino)-3-pyridinyl]but-1-enyl]-2,4-dimethylbenzonitrile;3-methylcyclohexan-1-ol?
5-[(E)-1-[4-chloro-5-(methylamino)-3-pyridinyl]but-1-enyl]-2,4-dimethylbenzonitrile;3-methylcyclohexan-1-ol has a molecular weight of 440.03 g/mol, XLogP of 6.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-[4-chloro-5-(methylamino)-3-pyridinyl]but-1-enyl]-2,4-dimethylbenzonitrile;3-methylcyclohexan-1-ol is sourced from PubChem (CID 142502940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).