2-[3-benzyl-5-(cyclohexylamino)piperidin-1-yl]acetonitrile

C20H29N3 — CID 83999569

IUPAC2-[3-benzyl-5-(cyclohexylamino)piperidin-1-yl]acetonitrile
SMILESN#CCN1CC(Cc2ccccc2)CC(NC2CCCCC2)C1
InChIInChI=1S/C20H29N3/c21-11-12-23-15-18(13-17-7-3-1-4-8-17)14-20(16-23)22-19-9-5-2-6-10-19/h1,3-4,7-8,18-20,22H,2,5-6,9-10,12-16H2
InChIKeyKTKATGVAUSNQRA-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.37
Rot. Bonds5

About 2-[3-benzyl-5-(cyclohexylamino)piperidin-1-yl]acetonitrile

2-[3-benzyl-5-(cyclohexylamino)piperidin-1-yl]acetonitrile (PubChem CID 83999569) has the molecular formula C20H29N3 and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-[3-benzyl-5-(cyclohexylamino)piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-benzyl-5-(cyclohexylamino)piperidin-1-yl]acetonitrile
PubChem CID83999569
Molecular FormulaC20H29N3
Molecular Weight311.47 g/mol
Exact Mass311.24
IUPAC Name2-[3-benzyl-5-(cyclohexylamino)piperidin-1-yl]acetonitrile
SMILESN#CCN1CC(Cc2ccccc2)CC(NC2CCCCC2)C1
InChIInChI=1S/C20H29N3/c21-11-12-23-15-18(13-17-7-3-1-4-8-17)14-20(16-23)22-19-9-5-2-6-10-19/h1,3-4,7-8,18-20,22H,2,5-6,9-10,12-16H2
InChIKeyKTKATGVAUSNQRA-UHFFFAOYSA-N
XLogP3.37
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-benzyl-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile
CID 83993345
1-benzyl-N-cyclohexyl-5-methylpiperidin-3-amine
CID 83999101
5-benzyl-1-ethyl-N-methylpiperidin-3-amine
CID 83989565
benzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate
CID 112545113
5-benzyl-N-(cyclobutylmethyl)-1-ethylpiperidin-3-amine
CID 83996943
1,3-dibenzylcyclooctane
CID 3045388
N-cyclohexyl-1-ethyl-5-phenylpiperidin-3-amine
CID 83999040
2-[3-(cyclopropylamino)-5-(3-methylphenyl)piperidin-1-yl]acetonitrile
CID 83991978
methyl 2-[1-(cyanomethyl)-5-(cyclopropylamino)piperidin-3-yl]acetate
CID 83991965
2-[5-(cyclohexylamino)-1-(cyclopropylmethyl)piperidin-3-yl]ethanol
CID 83999450
5-butyl-N-cyclohexyl-1-propylpiperidin-3-amine
CID 83999048
3-[5-(cyclohexylamino)-1-(2-hydroxyethyl)piperidin-3-yl]propan-1-ol
CID 83999621

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-5-(cyclohexylamino)piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-benzyl-5-(cyclohexylamino)piperidin-1-yl]acetonitrile (CID 83999569) is 2-[3-benzyl-5-(cyclohexylamino)piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-benzyl-5-(cyclohexylamino)piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-benzyl-5-(cyclohexylamino)piperidin-1-yl]acetonitrile is N#CCN1CC(Cc2ccccc2)CC(NC2CCCCC2)C1.
What is the InChIKey of 2-[3-benzyl-5-(cyclohexylamino)piperidin-1-yl]acetonitrile?
The InChIKey is KTKATGVAUSNQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3/c21-11-12-23-15-18(13-17-7-3-1-4-8-17)14-20(16-23)22-19-9-5-2-6-10-19/h1,3-4,7-8,18-20,22H,2,5-6,9-10,12-16H2.
What are the key properties of 2-[3-benzyl-5-(cyclohexylamino)piperidin-1-yl]acetonitrile?
2-[3-benzyl-5-(cyclohexylamino)piperidin-1-yl]acetonitrile has a molecular weight of 311.47 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-5-(cyclohexylamino)piperidin-1-yl]acetonitrile is sourced from PubChem (CID 83999569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).