1-butyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile

C21H38N2 — CID 18596773

IUPAC1-butyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile
SMILESCCCCCC1CCN(C2CCC(C#N)(CCCC)CC2)CC1
InChIInChI=1S/C21H38N2/c1-3-5-7-8-19-11-16-23(17-12-19)20-9-14-21(18-22,15-10-20)13-6-4-2/h19-20H,3-17H2,1-2H3
InChIKeyLXBXAQDKFONQTI-UHFFFAOYSA-N
MW318.55 g/mol
LogP5.92
Rot. Bonds8

About 1-butyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile

1-butyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile (PubChem CID 18596773) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is 1-butyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile
PubChem CID18596773
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Name1-butyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile
SMILESCCCCCC1CCN(C2CCC(C#N)(CCCC)CC2)CC1
InChIInChI=1S/C21H38N2/c1-3-5-7-8-19-11-16-23(17-12-19)20-9-14-21(18-22,15-10-20)13-6-4-2/h19-20H,3-17H2,1-2H3
InChIKeyLXBXAQDKFONQTI-UHFFFAOYSA-N
XLogP5.92
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-butyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile (CID 18596773) is 1-butyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-butyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-butyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile is CCCCCC1CCN(C2CCC(C#N)(CCCC)CC2)CC1.
What is the InChIKey of 1-butyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is LXBXAQDKFONQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2/c1-3-5-7-8-19-11-16-23(17-12-19)20-9-14-21(18-22,15-10-20)13-6-4-2/h19-20H,3-17H2,1-2H3.
What are the key properties of 1-butyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile?
1-butyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile has a molecular weight of 318.55 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 18596773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).