3-[[2-(4-methylcyclohexyl)oxyacetyl]amino]benzoic acid

C16H21NO4 — CID 138054765

IUPAC3-[[2-(4-methylcyclohexyl)oxyacetyl]amino]benzoic acid
SMILESCC1CCC(OCC(=O)Nc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H21NO4/c1-11-5-7-14(8-6-11)21-10-15(18)17-13-4-2-3-12(9-13)16(19)20/h2-4,9,11,14H,5-8,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyXYOTUPXXUHYMHP-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.92
Rot. Bonds5

About 3-[[2-(4-methylcyclohexyl)oxyacetyl]amino]benzoic acid

3-[[2-(4-methylcyclohexyl)oxyacetyl]amino]benzoic acid (PubChem CID 138054765) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[[2-(4-methylcyclohexyl)oxyacetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-methylcyclohexyl)oxyacetyl]amino]benzoic acid
PubChem CID138054765
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[[2-(4-methylcyclohexyl)oxyacetyl]amino]benzoic acid
SMILESCC1CCC(OCC(=O)Nc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H21NO4/c1-11-5-7-14(8-6-11)21-10-15(18)17-13-4-2-3-12(9-13)16(19)20/h2-4,9,11,14H,5-8,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyXYOTUPXXUHYMHP-UHFFFAOYSA-N
XLogP2.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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N-(3-carbamothioylphenyl)-2-(oxan-4-yloxy)acetamide
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N-[3-(aminomethyl)phenyl]-2-(3,4-dimethylcyclohexyl)oxyacetamide
CID 64744330
3-(3-ethoxypropanoylamino)benzoic acid
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3-[(2-cycloheptylacetyl)amino]benzoic acid
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3-[(2-phenylmethoxyacetyl)amino]benzoic acid
CID 43238383
N-[3-(hydroxymethyl)phenyl]-2-[(1S,3R)-3-methylcyclohexyl]oxyacetamide
CID 97249076
3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid
CID 720618
N-[3-(4-methylpiperidine-1-carbonyl)phenyl]octanamide
CID 43886892
N-(3-methoxyphenyl)-2-(6-methylpiperidin-3-yl)oxyacetamide
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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylcyclohexyl)oxyacetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(4-methylcyclohexyl)oxyacetyl]amino]benzoic acid (CID 138054765) is 3-[[2-(4-methylcyclohexyl)oxyacetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(4-methylcyclohexyl)oxyacetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(4-methylcyclohexyl)oxyacetyl]amino]benzoic acid is CC1CCC(OCC(=O)Nc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[2-(4-methylcyclohexyl)oxyacetyl]amino]benzoic acid?
The InChIKey is XYOTUPXXUHYMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-5-7-14(8-6-11)21-10-15(18)17-13-4-2-3-12(9-13)16(19)20/h2-4,9,11,14H,5-8,10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[[2-(4-methylcyclohexyl)oxyacetyl]amino]benzoic acid?
3-[[2-(4-methylcyclohexyl)oxyacetyl]amino]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylcyclohexyl)oxyacetyl]amino]benzoic acid is sourced from PubChem (CID 138054765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).