3-[[cyclohexyl(ethyl)azaniumyl]methoxy]benzoate

C16H23NO3 — CID 42229881

IUPAC3-[[cyclohexyl(ethyl)azaniumyl]methoxy]benzoate
SMILESCC[NH+](COc1cccc(C(=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C16H23NO3/c1-2-17(14-8-4-3-5-9-14)12-20-15-10-6-7-13(11-15)16(18)19/h6-7,10-11,14H,2-5,8-9,12H2,1H3,(H,18,19)
InChIKeyWFYHKCIAHYZLQZ-UHFFFAOYSA-N
MW277.36 g/mol
LogP0.62
Rot. Bonds6

About 3-[[cyclohexyl(ethyl)azaniumyl]methoxy]benzoate

3-[[cyclohexyl(ethyl)azaniumyl]methoxy]benzoate (PubChem CID 42229881) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[[cyclohexyl(ethyl)azaniumyl]methoxy]benzoate.

Molecular Properties

Compound Name3-[[cyclohexyl(ethyl)azaniumyl]methoxy]benzoate
PubChem CID42229881
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[[cyclohexyl(ethyl)azaniumyl]methoxy]benzoate
SMILESCC[NH+](COc1cccc(C(=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C16H23NO3/c1-2-17(14-8-4-3-5-9-14)12-20-15-10-6-7-13(11-15)16(18)19/h6-7,10-11,14H,2-5,8-9,12H2,1H3,(H,18,19)
InChIKeyWFYHKCIAHYZLQZ-UHFFFAOYSA-N
XLogP0.62
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[tert-butyl(ethyl)azaniumyl]methoxy]benzoate
CID 42338586
3-[2-(dipropylazaniumyl)ethoxy]benzoate
CID 42339456
3-tetradecoxybenzoate
CID 168826216
3-(2-piperidin-1-ium-1-ylethoxy)benzoate
CID 42258988
3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate
CID 42251859
3-[(4-carbamoylpiperidin-1-ium-1-yl)methoxy]benzoate
CID 42205453
N-cyclohexyl-3-propoxybenzamide
CID 4960053
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate
CID 40801723
2-(3-acetylphenoxy)-1-cyclohexylethanone
CID 115582273
2-(3-acetylphenoxy)-N-cyclohexylacetamide
CID 2708999
3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid
CID 63066891

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclohexyl(ethyl)azaniumyl]methoxy]benzoate?
The IUPAC name of 3-[[cyclohexyl(ethyl)azaniumyl]methoxy]benzoate (CID 42229881) is 3-[[cyclohexyl(ethyl)azaniumyl]methoxy]benzoate.
What is the SMILES notation for 3-[[cyclohexyl(ethyl)azaniumyl]methoxy]benzoate?
The canonical SMILES for 3-[[cyclohexyl(ethyl)azaniumyl]methoxy]benzoate is CC[NH+](COc1cccc(C(=O)[O-])c1)C1CCCCC1.
What is the InChIKey of 3-[[cyclohexyl(ethyl)azaniumyl]methoxy]benzoate?
The InChIKey is WFYHKCIAHYZLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-17(14-8-4-3-5-9-14)12-20-15-10-6-7-13(11-15)16(18)19/h6-7,10-11,14H,2-5,8-9,12H2,1H3,(H,18,19).
What are the key properties of 3-[[cyclohexyl(ethyl)azaniumyl]methoxy]benzoate?
3-[[cyclohexyl(ethyl)azaniumyl]methoxy]benzoate has a molecular weight of 277.36 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclohexyl(ethyl)azaniumyl]methoxy]benzoate is sourced from PubChem (CID 42229881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).