1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile;pentanenitrile

C24H34N2O2 — CID 69463967

IUPAC1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile;pentanenitrile
SMILESCCCCC#N.COc1ccc(C2(C#N)CCCCC2)cc1OC1CCCC1
InChIInChI=1S/C19H25NO2.C5H9N/c1-21-17-10-9-15(19(14-20)11-5-2-6-12-19)13-18(17)22-16-7-3-4-8-16;1-2-3-4-5-6/h9-10,13,16H,2-8,11-12H2,1H3;2-4H2,1H3
InChIKeyVNWJPXLHNWNBFF-UHFFFAOYSA-N
MW382.55 g/mol
LogP6.44
Rot. Bonds6

About 1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile;pentanenitrile

1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile;pentanenitrile (PubChem CID 69463967) has the molecular formula C24H34N2O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile;pentanenitrile.

Molecular Properties

Compound Name1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile;pentanenitrile
PubChem CID69463967
Molecular FormulaC24H34N2O2
Molecular Weight382.55 g/mol
Exact Mass382.26
IUPAC Name1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile;pentanenitrile
SMILESCCCCC#N.COc1ccc(C2(C#N)CCCCC2)cc1OC1CCCC1
InChIInChI=1S/C19H25NO2.C5H9N/c1-21-17-10-9-15(19(14-20)11-5-2-6-12-19)13-18(17)22-16-7-3-4-8-16;1-2-3-4-5-6/h9-10,13,16H,2-8,11-12H2,1H3;2-4H2,1H3
InChIKeyVNWJPXLHNWNBFF-UHFFFAOYSA-N
XLogP6.44
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 173301626
3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile
CID 57113965
1-(3-cyclopentyloxy-4-methoxyphenyl)-4-methoxycyclohex-3-ene-1-carbonitrile
CID 15293880
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid
CID 10156136
cis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile
CID 11210884
1-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-1-hydroxyurea
CID 19973121
(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
[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]methanamine
CID 117488616
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 1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile;pentanenitrile?
The IUPAC name of 1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile;pentanenitrile (CID 69463967) is 1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile;pentanenitrile.
What is the SMILES notation for 1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile;pentanenitrile?
The canonical SMILES for 1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile;pentanenitrile is CCCCC#N.COc1ccc(C2(C#N)CCCCC2)cc1OC1CCCC1.
What is the InChIKey of 1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile;pentanenitrile?
The InChIKey is VNWJPXLHNWNBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2.C5H9N/c1-21-17-10-9-15(19(14-20)11-5-2-6-12-19)13-18(17)22-16-7-3-4-8-16;1-2-3-4-5-6/h9-10,13,16H,2-8,11-12H2,1H3;2-4H2,1H3.
What are the key properties of 1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile;pentanenitrile?
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile;pentanenitrile has a molecular weight of 382.55 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile;pentanenitrile is sourced from PubChem (CID 69463967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).