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

C20H36N2 — CID 18596767

IUPAC1-butyl-4-(4-butylpiperidin-1-yl)cyclohexane-1-carbonitrile
SMILESCCCCC1CCN(C2CCC(C#N)(CCCC)CC2)CC1
InChIInChI=1S/C20H36N2/c1-3-5-7-18-10-15-22(16-11-18)19-8-13-20(17-21,14-9-19)12-6-4-2/h18-19H,3-16H2,1-2H3
InChIKeyJFJHXCFBBQAROA-UHFFFAOYSA-N
MW304.52 g/mol
LogP5.53
Rot. Bonds7

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

1-butyl-4-(4-butylpiperidin-1-yl)cyclohexane-1-carbonitrile (PubChem CID 18596767) has the molecular formula C20H36N2 and a molecular weight of 304.52 g/mol. Its IUPAC name is 1-butyl-4-(4-butylpiperidin-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-(4-butylpiperidin-1-yl)cyclohexane-1-carbonitrile
PubChem CID18596767
Molecular FormulaC20H36N2
Molecular Weight304.52 g/mol
Exact Mass304.29
IUPAC Name1-butyl-4-(4-butylpiperidin-1-yl)cyclohexane-1-carbonitrile
SMILESCCCCC1CCN(C2CCC(C#N)(CCCC)CC2)CC1
InChIInChI=1S/C20H36N2/c1-3-5-7-18-10-15-22(16-11-18)19-8-13-20(17-21,14-9-19)12-6-4-2/h18-19H,3-16H2,1-2H3
InChIKeyJFJHXCFBBQAROA-UHFFFAOYSA-N
XLogP5.53
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(4-butylpiperidin-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-butyl-4-(4-butylpiperidin-1-yl)cyclohexane-1-carbonitrile (CID 18596767) is 1-butyl-4-(4-butylpiperidin-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-butyl-4-(4-butylpiperidin-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-butyl-4-(4-butylpiperidin-1-yl)cyclohexane-1-carbonitrile is CCCCC1CCN(C2CCC(C#N)(CCCC)CC2)CC1.
What is the InChIKey of 1-butyl-4-(4-butylpiperidin-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is JFJHXCFBBQAROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2/c1-3-5-7-18-10-15-22(16-11-18)19-8-13-20(17-21,14-9-19)12-6-4-2/h18-19H,3-16H2,1-2H3.
What are the key properties of 1-butyl-4-(4-butylpiperidin-1-yl)cyclohexane-1-carbonitrile?
1-butyl-4-(4-butylpiperidin-1-yl)cyclohexane-1-carbonitrile has a molecular weight of 304.52 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(4-butylpiperidin-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 18596767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).