5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;ethane;formamide;methylcyclohexane

C28H41ClN4O — CID 142502970

IUPAC5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;ethane;formamide;methylcyclohexane
SMILESCC.CC/C=C(\c1cc(C#N)c(C)cc1C)c1cncc(N)c1Cl.CC1CCCCC1.NC=O
InChIInChI=1S/C18H18ClN3.C7H14.C2H6.CH3NO/c1-4-5-14(16-9-22-10-17(21)18(16)19)15-7-13(8-20)11(2)6-12(15)3;1-7-5-3-2-4-6-7;1-2;2-1-3/h5-7,9-10H,4,21H2,1-3H3;7H,2-6H2,1H3;1-2H3;1H,(H2,2,3)/b14-5+;;;
InChIKeyMRCLMRQVLWFTNK-JJTBOVLSSA-N
MW485.12 g/mol
LogP7.36
Rot. Bonds3

About 5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;ethane;formamide;methylcyclohexane

5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;ethane;formamide;methylcyclohexane (PubChem CID 142502970) has the molecular formula C28H41ClN4O and a molecular weight of 485.12 g/mol. Its IUPAC name is 5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;ethane;formamide;methylcyclohexane.

Molecular Properties

Compound Name5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;ethane;formamide;methylcyclohexane
PubChem CID142502970
Molecular FormulaC28H41ClN4O
Molecular Weight485.12 g/mol
Exact Mass484.30
IUPAC Name5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;ethane;formamide;methylcyclohexane
SMILESCC.CC/C=C(\c1cc(C#N)c(C)cc1C)c1cncc(N)c1Cl.CC1CCCCC1.NC=O
InChIInChI=1S/C18H18ClN3.C7H14.C2H6.CH3NO/c1-4-5-14(16-9-22-10-17(21)18(16)19)15-7-13(8-20)11(2)6-12(15)3;1-7-5-3-2-4-6-7;1-2;2-1-3/h5-7,9-10H,4,21H2,1-3H3;7H,2-6H2,1H3;1-2H3;1H,(H2,2,3)/b14-5+;;;
InChIKeyMRCLMRQVLWFTNK-JJTBOVLSSA-N
XLogP7.36
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.12
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol
CID 142503369
5-[(E)-1-[4-chloro-5-(methylamino)-3-pyridinyl]but-1-enyl]-2,4-dimethylbenzonitrile;3-methylcyclohexan-1-ol
CID 142502940
5-[(E)-1-(5-amino-4-ethyl-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile
CID 142503290
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)pent-1-enyl]-2,4-dimethylbenzonitrile;5,7-dimethyloctan-2-one;ethane
CID 142503096
5-[(E)-1-(3-amino-2,6-difluorophenyl)but-1-enyl]-2,4-dimethylbenzonitrile
CID 142503046
1-cyclobutyl-4-methylcyclohexane;2,4-dimethyl-5-[(E)-1-(2,3,3-trimethylbutan-2-yloxyamino)pent-1-enyl]benzonitrile
CID 142503107
5-amino-4-chloropyridine-3-carbonitrile
CID 99981294
ethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]propanoate;methylcyclopentane
CID 144524193
3-(5-amino-4-chloro-3-pyridinyl)-2-(difluoromethyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile
CID 137436464
5-but-1-en-2-yl-2,4-dimethylbenzonitrile
CID 134513277
3-[3-(5-amino-4-chloro-3-pyridinyl)-5-cyano-6-methylindol-1-yl]cyclobutane-1-sulfonamide
CID 137436467

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;ethane;formamide;methylcyclohexane?
The IUPAC name of 5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;ethane;formamide;methylcyclohexane (CID 142502970) is 5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;ethane;formamide;methylcyclohexane.
What is the SMILES notation for 5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;ethane;formamide;methylcyclohexane?
The canonical SMILES for 5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;ethane;formamide;methylcyclohexane is CC.CC/C=C(\c1cc(C#N)c(C)cc1C)c1cncc(N)c1Cl.CC1CCCCC1.NC=O.
What is the InChIKey of 5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;ethane;formamide;methylcyclohexane?
The InChIKey is MRCLMRQVLWFTNK-JJTBOVLSSA-N. The full InChI is InChI=1S/C18H18ClN3.C7H14.C2H6.CH3NO/c1-4-5-14(16-9-22-10-17(21)18(16)19)15-7-13(8-20)11(2)6-12(15)3;1-7-5-3-2-4-6-7;1-2;2-1-3/h5-7,9-10H,4,21H2,1-3H3;7H,2-6H2,1H3;1-2H3;1H,(H2,2,3)/b14-5+;;;.
What are the key properties of 5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;ethane;formamide;methylcyclohexane?
5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;ethane;formamide;methylcyclohexane has a molecular weight of 485.12 g/mol, XLogP of 7.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;ethane;formamide;methylcyclohexane is sourced from PubChem (CID 142502970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).