3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid

C18H20N2O4 — CID 108880080

IUPAC3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid
SMILESCc1ccc(C)c(OCNC(=O)Nc2cccc(C(=O)O)c2)c1C
InChIInChI=1S/C18H20N2O4/c1-11-7-8-12(2)16(13(11)3)24-10-19-18(23)20-15-6-4-5-14(9-15)17(21)22/h4-9H,10H2,1-3H3,(H,21,22)(H2,19,20,23)
InChIKeyFKUGLNXIAOTBNW-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.47
Rot. Bonds5

About 3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid

3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid (PubChem CID 108880080) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid
PubChem CID108880080
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid
SMILESCc1ccc(C)c(OCNC(=O)Nc2cccc(C(=O)O)c2)c1C
InChIInChI=1S/C18H20N2O4/c1-11-7-8-12(2)16(13(11)3)24-10-19-18(23)20-15-6-4-5-14(9-15)17(21)22/h4-9H,10H2,1-3H3,(H,21,22)(H2,19,20,23)
InChIKeyFKUGLNXIAOTBNW-UHFFFAOYSA-N
XLogP3.47
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108870540
4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
CID 108880088
N-[3-[2-(2,3,6-trimethylphenoxy)ethylcarbamoylamino]phenyl]acetamide
CID 112974359
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880195
3-[(2,4-dichlorophenoxy)methylcarbamoylamino]benzoic acid
CID 108880826
1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880185
1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880234
3-[3-(methylamino)propylcarbamoylamino]benzoic acid
CID 61404161
3-[2-(2,3,6-trimethylphenoxy)ethoxy]benzoic acid
CID 20991592
1-(3-chloro-4-methylphenyl)-3-(phenoxymethyl)urea
CID 108888748
3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid
CID 720618
1-(3-acetylphenyl)-3-[(4-chlorophenoxy)methyl]urea
CID 108885167

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid?
The IUPAC name of 3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid (CID 108880080) is 3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid is Cc1ccc(C)c(OCNC(=O)Nc2cccc(C(=O)O)c2)c1C.
What is the InChIKey of 3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid?
The InChIKey is FKUGLNXIAOTBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-11-7-8-12(2)16(13(11)3)24-10-19-18(23)20-15-6-4-5-14(9-15)17(21)22/h4-9H,10H2,1-3H3,(H,21,22)(H2,19,20,23).
What are the key properties of 3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid?
3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid has a molecular weight of 328.37 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 108880080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).