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

C24H44N2 — CID 18596824

IUPAC1-heptyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile
SMILESCCCCCCCC1(C#N)CCC(N2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C24H44N2/c1-3-5-7-8-10-16-24(21-25)17-12-23(13-18-24)26-19-14-22(15-20-26)11-9-6-4-2/h22-23H,3-20H2,1-2H3
InChIKeyILOQZMGJOVCONX-UHFFFAOYSA-N
MW360.63 g/mol
LogP7.09
Rot. Bonds11

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

1-heptyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile (PubChem CID 18596824) has the molecular formula C24H44N2 and a molecular weight of 360.63 g/mol. Its IUPAC name is 1-heptyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-heptyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile
PubChem CID18596824
Molecular FormulaC24H44N2
Molecular Weight360.63 g/mol
Exact Mass360.35
IUPAC Name1-heptyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile
SMILESCCCCCCCC1(C#N)CCC(N2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C24H44N2/c1-3-5-7-8-10-16-24(21-25)17-12-23(13-18-24)26-19-14-22(15-20-26)11-9-6-4-2/h22-23H,3-20H2,1-2H3
InChIKeyILOQZMGJOVCONX-UHFFFAOYSA-N
XLogP7.09
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.63
LogP ≤ 57.09
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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Related Compounds

1-butyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile
CID 18596773
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849
4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596716
4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596732
4-ethyl-1-heptylcyclohexane-1-carbonitrile
CID 65395560
1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 70376577
6-(4-hexylcyclohexyl)-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311799
4-methyl-1-nonylcyclohexane-1-carbonitrile
CID 65378716
1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile
CID 23041602
4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile
CID 18596830

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-heptyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile (CID 18596824) is 1-heptyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-heptyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-heptyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile is CCCCCCCC1(C#N)CCC(N2CCC(CCCCC)CC2)CC1.
What is the InChIKey of 1-heptyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is ILOQZMGJOVCONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2/c1-3-5-7-8-10-16-24(21-25)17-12-23(13-18-24)26-19-14-22(15-20-26)11-9-6-4-2/h22-23H,3-20H2,1-2H3.
What are the key properties of 1-heptyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile?
1-heptyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile has a molecular weight of 360.63 g/mol, XLogP of 7.09, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 18596824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).