3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile

C20H28N2O2 — CID 57113965

IUPAC3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile
SMILESCOc1ccc(C2(C#N)CCCC(C)(N)C2)cc1OC1CCCC1
InChIInChI=1S/C20H28N2O2/c1-19(22)10-5-11-20(13-19,14-21)15-8-9-17(23-2)18(12-15)24-16-6-3-4-7-16/h8-9,12,16H,3-7,10-11,13,22H2,1-2H3
InChIKeyNDTWSSKBIFAGKN-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.07
Rot. Bonds4

About 3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile

3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile (PubChem CID 57113965) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile
PubChem CID57113965
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile
SMILESCOc1ccc(C2(C#N)CCCC(C)(N)C2)cc1OC1CCCC1
InChIInChI=1S/C20H28N2O2/c1-19(22)10-5-11-20(13-19,14-21)15-8-9-17(23-2)18(12-15)24-16-6-3-4-7-16/h8-9,12,16H,3-7,10-11,13,22H2,1-2H3
InChIKeyNDTWSSKBIFAGKN-UHFFFAOYSA-N
XLogP4.07
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate
CID 56978038
4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 173301626
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
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile;pentanenitrile
CID 69463967
cis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile
CID 11210884
N-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetamide
CID 18663795
methyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate
CID 18663793
methyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate
CID 23223660
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methyl-4-oxocyclohexane-1-carbonitrile;N,N-dimethylmethanamine
CID 142862995
tert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate
CID 23223655

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile (CID 57113965) is 3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile is COc1ccc(C2(C#N)CCCC(C)(N)C2)cc1OC1CCCC1.
What is the InChIKey of 3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile?
The InChIKey is NDTWSSKBIFAGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-19(22)10-5-11-20(13-19,14-21)15-8-9-17(23-2)18(12-15)24-16-6-3-4-7-16/h8-9,12,16H,3-7,10-11,13,22H2,1-2H3.
What are the key properties of 3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile?
3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile has a molecular weight of 328.46 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 57113965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).