4-(hexylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid

C24H45NO2 — CID 57162338

IUPAC4-(hexylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCNC1CCC(C(=O)O)(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C24H45NO2/c1-3-5-7-9-19-25-22-15-17-24(18-16-22,23(26)27)21-13-11-20(12-14-21)10-8-6-4-2/h20-22,25H,3-19H2,1-2H3,(H,26,27)
InChIKeyDVKDYRUSSCKBKL-UHFFFAOYSA-N
MW379.63 g/mol
LogP6.56
Rot. Bonds12

About 4-(hexylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid

4-(hexylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid (PubChem CID 57162338) has the molecular formula C24H45NO2 and a molecular weight of 379.63 g/mol. Its IUPAC name is 4-(hexylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(hexylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
PubChem CID57162338
Molecular FormulaC24H45NO2
Molecular Weight379.63 g/mol
Exact Mass379.35
IUPAC Name4-(hexylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCNC1CCC(C(=O)O)(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C24H45NO2/c1-3-5-7-9-19-25-22-15-17-24(18-16-22,23(26)27)21-13-11-20(12-14-21)10-8-6-4-2/h20-22,25H,3-19H2,1-2H3,(H,26,27)
InChIKeyDVKDYRUSSCKBKL-UHFFFAOYSA-N
XLogP6.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.63
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(hexylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(hexylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(hexylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid (CID 57162338) is 4-(hexylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(hexylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(hexylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid is CCCCCCNC1CCC(C(=O)O)(C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of 4-(hexylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid?
The InChIKey is DVKDYRUSSCKBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO2/c1-3-5-7-9-19-25-22-15-17-24(18-16-22,23(26)27)21-13-11-20(12-14-21)10-8-6-4-2/h20-22,25H,3-19H2,1-2H3,(H,26,27).
What are the key properties of 4-(hexylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid?
4-(hexylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid has a molecular weight of 379.63 g/mol, XLogP of 6.56, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57162338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).