1-(2-ethoxyethylcarbamoylamino)-2,6-dimethylcyclohexane-1-carboxylic acid

C14H26N2O4 — CID 43457137

IUPAC1-(2-ethoxyethylcarbamoylamino)-2,6-dimethylcyclohexane-1-carboxylic acid
SMILESCCOCCNC(=O)NC1(C(=O)O)C(C)CCCC1C
InChIInChI=1S/C14H26N2O4/c1-4-20-9-8-15-13(19)16-14(12(17)18)10(2)6-5-7-11(14)3/h10-11H,4-9H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyVTNJMWCGPPKPOL-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.60
Rot. Bonds6

About 1-(2-ethoxyethylcarbamoylamino)-2,6-dimethylcyclohexane-1-carboxylic acid

1-(2-ethoxyethylcarbamoylamino)-2,6-dimethylcyclohexane-1-carboxylic acid (PubChem CID 43457137) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-(2-ethoxyethylcarbamoylamino)-2,6-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxyethylcarbamoylamino)-2,6-dimethylcyclohexane-1-carboxylic acid
PubChem CID43457137
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name1-(2-ethoxyethylcarbamoylamino)-2,6-dimethylcyclohexane-1-carboxylic acid
SMILESCCOCCNC(=O)NC1(C(=O)O)C(C)CCCC1C
InChIInChI=1S/C14H26N2O4/c1-4-20-9-8-15-13(19)16-14(12(17)18)10(2)6-5-7-11(14)3/h10-11H,4-9H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyVTNJMWCGPPKPOL-UHFFFAOYSA-N
XLogP1.60
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-(2-ethoxyethylcarbamoylamino)-2,6-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-ethoxyethylcarbamoylamino)-2,6-dimethylcyclohexane-1-carboxylic acid (CID 43457137) is 1-(2-ethoxyethylcarbamoylamino)-2,6-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxyethylcarbamoylamino)-2,6-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-ethoxyethylcarbamoylamino)-2,6-dimethylcyclohexane-1-carboxylic acid is CCOCCNC(=O)NC1(C(=O)O)C(C)CCCC1C.
What is the InChIKey of 1-(2-ethoxyethylcarbamoylamino)-2,6-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is VTNJMWCGPPKPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-4-20-9-8-15-13(19)16-14(12(17)18)10(2)6-5-7-11(14)3/h10-11H,4-9H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 1-(2-ethoxyethylcarbamoylamino)-2,6-dimethylcyclohexane-1-carboxylic acid?
1-(2-ethoxyethylcarbamoylamino)-2,6-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 286.37 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethylcarbamoylamino)-2,6-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 43457137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).