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

C22H41NO2 — CID 57206929

IUPAC4-(hexylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCNC1CCC(C(=O)O)(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C22H41NO2/c1-3-5-6-7-17-23-20-13-15-22(16-14-20,21(24)25)19-11-9-18(8-4-2)10-12-19/h18-20,23H,3-17H2,1-2H3,(H,24,25)
InChIKeyHHCBIRPBBQHXRG-UHFFFAOYSA-N
MW351.58 g/mol
LogP5.78
Rot. Bonds10

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

4-(hexylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid (PubChem CID 57206929) has the molecular formula C22H41NO2 and a molecular weight of 351.58 g/mol. Its IUPAC name is 4-(hexylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(hexylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
PubChem CID57206929
Molecular FormulaC22H41NO2
Molecular Weight351.58 g/mol
Exact Mass351.31
IUPAC Name4-(hexylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCNC1CCC(C(=O)O)(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C22H41NO2/c1-3-5-6-7-17-23-20-13-15-22(16-14-20,21(24)25)19-11-9-18(8-4-2)10-12-19/h18-20,23H,3-17H2,1-2H3,(H,24,25)
InChIKeyHHCBIRPBBQHXRG-UHFFFAOYSA-N
XLogP5.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 55.78
H-Bond Donors ≤ 52
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 4-(hexylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(hexylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid (CID 57206929) is 4-(hexylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(hexylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(hexylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid is CCCCCCNC1CCC(C(=O)O)(C2CCC(CCC)CC2)CC1.
What is the InChIKey of 4-(hexylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid?
The InChIKey is HHCBIRPBBQHXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO2/c1-3-5-6-7-17-23-20-13-15-22(16-14-20,21(24)25)19-11-9-18(8-4-2)10-12-19/h18-20,23H,3-17H2,1-2H3,(H,24,25).
What are the key properties of 4-(hexylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid?
4-(hexylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid has a molecular weight of 351.58 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57206929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).