1-[[(1-cyanocyclopentyl)-phenylmethoxy]-phenylmethyl]cyclopentane-1-carbonitrile

C26H28N2O — CID 174519507

IUPAC1-[[(1-cyanocyclopentyl)-phenylmethoxy]-phenylmethyl]cyclopentane-1-carbonitrile
SMILESN#CC1(C(OC(c2ccccc2)C2(C#N)CCCC2)c2ccccc2)CCCC1
InChIInChI=1S/C26H28N2O/c27-19-25(15-7-8-16-25)23(21-11-3-1-4-12-21)29-24(22-13-5-2-6-14-22)26(20-28)17-9-10-18-26/h1-6,11-14,23-24H,7-10,15-18H2
InChIKeyBYFFSJBQICRIDQ-UHFFFAOYSA-N
MW384.52 g/mol
LogP6.65
Rot. Bonds6

About 1-[[(1-cyanocyclopentyl)-phenylmethoxy]-phenylmethyl]cyclopentane-1-carbonitrile

1-[[(1-cyanocyclopentyl)-phenylmethoxy]-phenylmethyl]cyclopentane-1-carbonitrile (PubChem CID 174519507) has the molecular formula C26H28N2O and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-[[(1-cyanocyclopentyl)-phenylmethoxy]-phenylmethyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[[(1-cyanocyclopentyl)-phenylmethoxy]-phenylmethyl]cyclopentane-1-carbonitrile
PubChem CID174519507
Molecular FormulaC26H28N2O
Molecular Weight384.52 g/mol
Exact Mass384.22
IUPAC Name1-[[(1-cyanocyclopentyl)-phenylmethoxy]-phenylmethyl]cyclopentane-1-carbonitrile
SMILESN#CC1(C(OC(c2ccccc2)C2(C#N)CCCC2)c2ccccc2)CCCC1
InChIInChI=1S/C26H28N2O/c27-19-25(15-7-8-16-25)23(21-11-3-1-4-12-21)29-24(22-13-5-2-6-14-22)26(20-28)17-9-10-18-26/h1-6,11-14,23-24H,7-10,15-18H2
InChIKeyBYFFSJBQICRIDQ-UHFFFAOYSA-N
XLogP6.65
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[methylamino(phenyl)methyl]cyclobutane-1-carbonitrile
CID 116958624
1-[hydroxy(naphthalen-2-yl)methyl]cyclopentane-1-carbonitrile
CID 79136807
1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile
CID 79136710
1-[hydroxy(pyridin-3-yl)methyl]cyclooctane-1-carbonitrile
CID 80604094
1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136424
1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80603593
1-[(2-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79137313
1-[amino-(3-fluorophenyl)methyl]cyclobutane-1-carbonitrile
CID 116943746
1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile
CID 79136509
1-[(4-bromophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136566
N-(1-cyanocyclohexyl)-2,2-diphenylacetamide
CID 78830716
1-[methylamino-(3-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116958707

Frequently Asked Questions

What is the IUPAC name of 1-[[(1-cyanocyclopentyl)-phenylmethoxy]-phenylmethyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[[(1-cyanocyclopentyl)-phenylmethoxy]-phenylmethyl]cyclopentane-1-carbonitrile (CID 174519507) is 1-[[(1-cyanocyclopentyl)-phenylmethoxy]-phenylmethyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[[(1-cyanocyclopentyl)-phenylmethoxy]-phenylmethyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[[(1-cyanocyclopentyl)-phenylmethoxy]-phenylmethyl]cyclopentane-1-carbonitrile is N#CC1(C(OC(c2ccccc2)C2(C#N)CCCC2)c2ccccc2)CCCC1.
What is the InChIKey of 1-[[(1-cyanocyclopentyl)-phenylmethoxy]-phenylmethyl]cyclopentane-1-carbonitrile?
The InChIKey is BYFFSJBQICRIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O/c27-19-25(15-7-8-16-25)23(21-11-3-1-4-12-21)29-24(22-13-5-2-6-14-22)26(20-28)17-9-10-18-26/h1-6,11-14,23-24H,7-10,15-18H2.
What are the key properties of 1-[[(1-cyanocyclopentyl)-phenylmethoxy]-phenylmethyl]cyclopentane-1-carbonitrile?
1-[[(1-cyanocyclopentyl)-phenylmethoxy]-phenylmethyl]cyclopentane-1-carbonitrile has a molecular weight of 384.52 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1-cyanocyclopentyl)-phenylmethoxy]-phenylmethyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 174519507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).