2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]-2-phenylacetonitrile

C18H25N3O — CID 110883482

IUPAC2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)N1CCN(C2CCCCC2O)CC1
InChIInChI=1S/C18H25N3O/c19-14-17(15-6-2-1-3-7-15)21-12-10-20(11-13-21)16-8-4-5-9-18(16)22/h1-3,6-7,16-18,22H,4-5,8-13H2
InChIKeyIBKBUGSNMCQCKC-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.17
Rot. Bonds3

About 2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]-2-phenylacetonitrile

2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]-2-phenylacetonitrile (PubChem CID 110883482) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]-2-phenylacetonitrile
PubChem CID110883482
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)N1CCN(C2CCCCC2O)CC1
InChIInChI=1S/C18H25N3O/c19-14-17(15-6-2-1-3-7-15)21-12-10-20(11-13-21)16-8-4-5-9-18(16)22/h1-3,6-7,16-18,22H,4-5,8-13H2
InChIKeyIBKBUGSNMCQCKC-UHFFFAOYSA-N
XLogP2.17
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-2-thiomorpholin-4-ylacetonitrile
CID 2825102
2-(4-phenylphenyl)-2-pyrrolidin-1-ylacetonitrile
CID 43802794
2-[4-[2-(3-hydroxypiperidin-1-yl)acetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 56805013
(2R)-2-[4-[2-[(3S)-3-hydroxypiperidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 95621579
trans-(1R,2R)-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol
CID 659840
trans-(1R,2R)-2-pyrrolidin-1-ylcyclohexan-1-ol
CID 10103566
cis-(1S,2R)-2-pyrrolidin-1-ylcyclohexan-1-ol
CID 23656399
(2S)-2-phenyl-2-[4-(4-phenylbenzoyl)piperazin-1-yl]acetonitrile
CID 51556240
2-[3-(methylamino)azetidin-1-yl]-2-phenylacetonitrile
CID 121209808
2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]phenol
CID 110883256
2-[4-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2-phenylacetonitrile
CID 112799371
2-(4-cyclopentylpiperazin-1-yl)-2-(2-phenyl-1H-imidazol-5-yl)acetonitrile
CID 84745091

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]-2-phenylacetonitrile?
The IUPAC name of 2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]-2-phenylacetonitrile (CID 110883482) is 2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]-2-phenylacetonitrile.
What is the SMILES notation for 2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]-2-phenylacetonitrile?
The canonical SMILES for 2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]-2-phenylacetonitrile is N#CC(c1ccccc1)N1CCN(C2CCCCC2O)CC1.
What is the InChIKey of 2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]-2-phenylacetonitrile?
The InChIKey is IBKBUGSNMCQCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c19-14-17(15-6-2-1-3-7-15)21-12-10-20(11-13-21)16-8-4-5-9-18(16)22/h1-3,6-7,16-18,22H,4-5,8-13H2.
What are the key properties of 2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]-2-phenylacetonitrile?
2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]-2-phenylacetonitrile has a molecular weight of 299.42 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]-2-phenylacetonitrile is sourced from PubChem (CID 110883482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).