1-cyclobutyl-4-methylcyclohexane;2,4-dimethyl-5-[(E)-1-(2,3,3-trimethylbutan-2-yloxyamino)pent-1-enyl]benzonitrile

C32H52N2O — CID 142503107

IUPAC1-cyclobutyl-4-methylcyclohexane;2,4-dimethyl-5-[(E)-1-(2,3,3-trimethylbutan-2-yloxyamino)pent-1-enyl]benzonitrile
SMILESCC1CCC(C2CCC2)CC1.CCC/C=C(/NOC(C)(C)C(C)(C)C)c1cc(C#N)c(C)cc1C
InChIInChI=1S/C21H32N2O.C11H20/c1-9-10-11-19(23-24-21(7,8)20(4,5)6)18-13-17(14-22)15(2)12-16(18)3;1-9-5-7-11(8-6-9)10-3-2-4-10/h11-13,23H,9-10H2,1-8H3;9-11H,2-8H2,1H3/b19-11+;
InChIKeyGIKSPNRAYXWQPN-YLFUTEQJSA-N
MW480.78 g/mol
LogP9.27
Rot. Bonds7

About 1-cyclobutyl-4-methylcyclohexane;2,4-dimethyl-5-[(E)-1-(2,3,3-trimethylbutan-2-yloxyamino)pent-1-enyl]benzonitrile

1-cyclobutyl-4-methylcyclohexane;2,4-dimethyl-5-[(E)-1-(2,3,3-trimethylbutan-2-yloxyamino)pent-1-enyl]benzonitrile (PubChem CID 142503107) has the molecular formula C32H52N2O and a molecular weight of 480.78 g/mol. Its IUPAC name is 1-cyclobutyl-4-methylcyclohexane;2,4-dimethyl-5-[(E)-1-(2,3,3-trimethylbutan-2-yloxyamino)pent-1-enyl]benzonitrile.

Molecular Properties

Compound Name1-cyclobutyl-4-methylcyclohexane;2,4-dimethyl-5-[(E)-1-(2,3,3-trimethylbutan-2-yloxyamino)pent-1-enyl]benzonitrile
PubChem CID142503107
Molecular FormulaC32H52N2O
Molecular Weight480.78 g/mol
Exact Mass480.41
IUPAC Name1-cyclobutyl-4-methylcyclohexane;2,4-dimethyl-5-[(E)-1-(2,3,3-trimethylbutan-2-yloxyamino)pent-1-enyl]benzonitrile
SMILESCC1CCC(C2CCC2)CC1.CCC/C=C(/NOC(C)(C)C(C)(C)C)c1cc(C#N)c(C)cc1C
InChIInChI=1S/C21H32N2O.C11H20/c1-9-10-11-19(23-24-21(7,8)20(4,5)6)18-13-17(14-22)15(2)12-16(18)3;1-9-5-7-11(8-6-9)10-3-2-4-10/h11-13,23H,9-10H2,1-8H3;9-11H,2-8H2,1H3/b19-11+;
InChIKeyGIKSPNRAYXWQPN-YLFUTEQJSA-N
XLogP9.27
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.78
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;ethane;formamide;methylcyclohexane
CID 142502970
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-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-cyano-2-cyclobutyl-4-methylbenzohydrazide;hydrazine;methane;methyl 5-cyano-2-cyclobutyl-4-methylbenzoate
CID 158921355
5-but-1-en-2-yl-2,4-dimethylbenzonitrile
CID 134513277
ethyl 5-cyano-2-formyl-4-methylbenzoate
CID 134633597
5-[(E)-1-(5-amino-4-ethyl-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile
CID 142503290
4-[[2-(aminomethyl)cyclohexyl]amino]-2-methylbenzonitrile
CID 81278602
2-(4-methylcyclohexyl)oxy-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63510855
3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 107106883
5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)pent-1-enyl]-2,4-dimethylbenzonitrile;5,7-dimethyloctan-2-one;ethane
CID 142503096

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-4-methylcyclohexane;2,4-dimethyl-5-[(E)-1-(2,3,3-trimethylbutan-2-yloxyamino)pent-1-enyl]benzonitrile?
The IUPAC name of 1-cyclobutyl-4-methylcyclohexane;2,4-dimethyl-5-[(E)-1-(2,3,3-trimethylbutan-2-yloxyamino)pent-1-enyl]benzonitrile (CID 142503107) is 1-cyclobutyl-4-methylcyclohexane;2,4-dimethyl-5-[(E)-1-(2,3,3-trimethylbutan-2-yloxyamino)pent-1-enyl]benzonitrile.
What is the SMILES notation for 1-cyclobutyl-4-methylcyclohexane;2,4-dimethyl-5-[(E)-1-(2,3,3-trimethylbutan-2-yloxyamino)pent-1-enyl]benzonitrile?
The canonical SMILES for 1-cyclobutyl-4-methylcyclohexane;2,4-dimethyl-5-[(E)-1-(2,3,3-trimethylbutan-2-yloxyamino)pent-1-enyl]benzonitrile is CC1CCC(C2CCC2)CC1.CCC/C=C(/NOC(C)(C)C(C)(C)C)c1cc(C#N)c(C)cc1C.
What is the InChIKey of 1-cyclobutyl-4-methylcyclohexane;2,4-dimethyl-5-[(E)-1-(2,3,3-trimethylbutan-2-yloxyamino)pent-1-enyl]benzonitrile?
The InChIKey is GIKSPNRAYXWQPN-YLFUTEQJSA-N. The full InChI is InChI=1S/C21H32N2O.C11H20/c1-9-10-11-19(23-24-21(7,8)20(4,5)6)18-13-17(14-22)15(2)12-16(18)3;1-9-5-7-11(8-6-9)10-3-2-4-10/h11-13,23H,9-10H2,1-8H3;9-11H,2-8H2,1H3/b19-11+;.
What are the key properties of 1-cyclobutyl-4-methylcyclohexane;2,4-dimethyl-5-[(E)-1-(2,3,3-trimethylbutan-2-yloxyamino)pent-1-enyl]benzonitrile?
1-cyclobutyl-4-methylcyclohexane;2,4-dimethyl-5-[(E)-1-(2,3,3-trimethylbutan-2-yloxyamino)pent-1-enyl]benzonitrile has a molecular weight of 480.78 g/mol, XLogP of 9.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-4-methylcyclohexane;2,4-dimethyl-5-[(E)-1-(2,3,3-trimethylbutan-2-yloxyamino)pent-1-enyl]benzonitrile is sourced from PubChem (CID 142503107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).