4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile

C22H28N2O2 — CID 173301626

IUPAC4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile
SMILESCOc1ccc(C2(C#N)CCC(CCC#N)CC2)cc1OC1CCCC1
InChIInChI=1S/C22H28N2O2/c1-25-20-9-8-18(15-21(20)26-19-6-2-3-7-19)22(16-24)12-10-17(11-13-22)5-4-14-23/h8-9,15,17,19H,2-7,10-13H2,1H3
InChIKeyTVOBLDYGHKYWOA-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.27
Rot. Bonds6

About 4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile

4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile (PubChem CID 173301626) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile
PubChem CID173301626
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile
SMILESCOc1ccc(C2(C#N)CCC(CCC#N)CC2)cc1OC1CCCC1
InChIInChI=1S/C22H28N2O2/c1-25-20-9-8-18(15-21(20)26-19-6-2-3-7-19)22(16-24)12-10-17(11-13-22)5-4-14-23/h8-9,15,17,19H,2-7,10-13H2,1H3
InChIKeyTVOBLDYGHKYWOA-UHFFFAOYSA-N
XLogP5.27
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile;pentanenitrile
CID 69463967
3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile
CID 57113965
1-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-1-hydroxyurea
CID 19973121
1-(3-cyclopentyloxy-4-methoxyphenyl)-4-methoxycyclohex-3-ene-1-carbonitrile
CID 15293880
cis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile
CID 11210884
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid
CID 10156136
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methyl-4-oxocyclohexane-1-carbonitrile;N,N-dimethylmethanamine
CID 142862995
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-N-hydroxypropanamide
CID 10200231
N-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetamide
CID 18663795
methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate
CID 56978038
methyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate
CID 18663793

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile (CID 173301626) is 4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile is COc1ccc(C2(C#N)CCC(CCC#N)CC2)cc1OC1CCCC1.
What is the InChIKey of 4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile?
The InChIKey is TVOBLDYGHKYWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-25-20-9-8-18(15-21(20)26-19-6-2-3-7-19)22(16-24)12-10-17(11-13-22)5-4-14-23/h8-9,15,17,19H,2-7,10-13H2,1H3.
What are the key properties of 4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile?
4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile has a molecular weight of 352.48 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 173301626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).