4-ethyl-2-(4-hydroxy-4-methylazepan-1-yl)cyclohexane-1-carbonitrile

C16H28N2O — CID 107404565

IUPAC4-ethyl-2-(4-hydroxy-4-methylazepan-1-yl)cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(N2CCCC(C)(O)CC2)C1
InChIInChI=1S/C16H28N2O/c1-3-13-5-6-14(12-17)15(11-13)18-9-4-7-16(2,19)8-10-18/h13-15,19H,3-11H2,1-2H3
InChIKeyFQPWFZIQGLOSHS-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.94
Rot. Bonds2

About 4-ethyl-2-(4-hydroxy-4-methylazepan-1-yl)cyclohexane-1-carbonitrile

4-ethyl-2-(4-hydroxy-4-methylazepan-1-yl)cyclohexane-1-carbonitrile (PubChem CID 107404565) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 4-ethyl-2-(4-hydroxy-4-methylazepan-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-ethyl-2-(4-hydroxy-4-methylazepan-1-yl)cyclohexane-1-carbonitrile
PubChem CID107404565
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name4-ethyl-2-(4-hydroxy-4-methylazepan-1-yl)cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(N2CCCC(C)(O)CC2)C1
InChIInChI=1S/C16H28N2O/c1-3-13-5-6-14(12-17)15(11-13)18-9-4-7-16(2,19)8-10-18/h13-15,19H,3-11H2,1-2H3
InChIKeyFQPWFZIQGLOSHS-UHFFFAOYSA-N
XLogP2.94
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-azaspiro[4.5]decan-8-yl)-4-ethylcyclohexane-1-carbonitrile
CID 63160347
2-(4-hydroxy-4-methylazepan-1-yl)cycloheptane-1-carbonitrile
CID 107404544
4-ethyl-2-(4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile
CID 43291498
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-ethylcyclohexane-1-carbonitrile
CID 63150575
4-tert-butyl-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile
CID 81097412
4-propyl-2-pyrrolidin-1-ylcyclohexane-1-carbonitrile
CID 43291506
2-piperidin-1-yl-4-propylcyclohexane-1-carbonitrile
CID 43291716
4-ethyl-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]cyclohexane-1-carbonitrile
CID 63091654
4-ethyl-2-[3-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carbonitrile
CID 63362313
4-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexane-1-carbonitrile
CID 62968579
ethyl 1-(2-cyano-5-ethylcyclohexyl)piperidine-3-carboxylate
CID 43291771
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-propylcyclohexane-1-carbonitrile
CID 107454997

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(4-hydroxy-4-methylazepan-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-ethyl-2-(4-hydroxy-4-methylazepan-1-yl)cyclohexane-1-carbonitrile (CID 107404565) is 4-ethyl-2-(4-hydroxy-4-methylazepan-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-ethyl-2-(4-hydroxy-4-methylazepan-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-ethyl-2-(4-hydroxy-4-methylazepan-1-yl)cyclohexane-1-carbonitrile is CCC1CCC(C#N)C(N2CCCC(C)(O)CC2)C1.
What is the InChIKey of 4-ethyl-2-(4-hydroxy-4-methylazepan-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is FQPWFZIQGLOSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-3-13-5-6-14(12-17)15(11-13)18-9-4-7-16(2,19)8-10-18/h13-15,19H,3-11H2,1-2H3.
What are the key properties of 4-ethyl-2-(4-hydroxy-4-methylazepan-1-yl)cyclohexane-1-carbonitrile?
4-ethyl-2-(4-hydroxy-4-methylazepan-1-yl)cyclohexane-1-carbonitrile has a molecular weight of 264.41 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(4-hydroxy-4-methylazepan-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 107404565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).