4-[(hexylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

C15H28N2O3 — CID 79532469

IUPAC4-[(hexylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCCCCCCNC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H28N2O3/c1-2-3-4-5-10-16-15(20)17-11-12-6-8-13(9-7-12)14(18)19/h12-13H,2-11H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLJRGUIBRJSLITG-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.76
Rot. Bonds8

About 4-[(hexylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

4-[(hexylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79532469) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-[(hexylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(hexylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID79532469
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name4-[(hexylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCCCCCCNC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H28N2O3/c1-2-3-4-5-10-16-15(20)17-11-12-6-8-13(9-7-12)14(18)19/h12-13H,2-11H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLJRGUIBRJSLITG-UHFFFAOYSA-N
XLogP2.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 106216079
4-[(pentanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 21470545
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
4-[(2-ethylbutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 104963976
4-[(but-3-enylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 104963932
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
1-butyl-3-octylurea
CID 17269600
4-heptylcyclohexane-1-carboxylic acid;hydrochloride
CID 70374677
4-(pentylamino)cyclohexane-1-carboxylic acid
CID 60810044
1-propyl-3-tridecylurea
CID 10934987
4-[[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532050
4-[(2-prop-2-ynylsulfanylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 106430976

Frequently Asked Questions

What is the IUPAC name of 4-[(hexylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(hexylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (CID 79532469) is 4-[(hexylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(hexylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(hexylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is CCCCCCNC(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(hexylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is LJRGUIBRJSLITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-2-3-4-5-10-16-15(20)17-11-12-6-8-13(9-7-12)14(18)19/h12-13H,2-11H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(hexylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(hexylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 284.40 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(hexylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79532469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).