3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid

C17H18N2O4 — CID 108870540

IUPAC3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid
SMILESCc1ccc(OCNC(=O)Nc2cccc(C(=O)O)c2)c(C)c1
InChIInChI=1S/C17H18N2O4/c1-11-6-7-15(12(2)8-11)23-10-18-17(22)19-14-5-3-4-13(9-14)16(20)21/h3-9H,10H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyMHAMNNXVVXHDPI-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.16
Rot. Bonds5

About 3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid

3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid (PubChem CID 108870540) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid
PubChem CID108870540
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid
SMILESCc1ccc(OCNC(=O)Nc2cccc(C(=O)O)c2)c(C)c1
InChIInChI=1S/C17H18N2O4/c1-11-6-7-15(12(2)8-11)23-10-18-17(22)19-14-5-3-4-13(9-14)16(20)21/h3-9H,10H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyMHAMNNXVVXHDPI-UHFFFAOYSA-N
XLogP3.16
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.16
H-Bond Donors ≤ 53
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

1-[(2,4-dimethylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108870709
3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108880080
1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870775
methyl 3-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]benzoate
CID 108877793
3-[(2,4-dichlorophenoxy)methylcarbamoylamino]benzoic acid
CID 108880826
1-[(2,4-dimethylphenoxy)methyl]-3-(4-ethylphenyl)urea
CID 108870703
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea
CID 108877626
1-(3H-benzimidazol-5-yl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870768
1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 108870558
1-[(2,4-dimethylphenoxy)methyl]-3-(5-methyl-2-pyridinyl)urea
CID 108870890
3-[(2,5-dimethylphenyl)carbamoylamino]benzoic acid
CID 61193250
1-(4-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870572

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid?
The IUPAC name of 3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid (CID 108870540) is 3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid is Cc1ccc(OCNC(=O)Nc2cccc(C(=O)O)c2)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid?
The InChIKey is MHAMNNXVVXHDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-6-7-15(12(2)8-11)23-10-18-17(22)19-14-5-3-4-13(9-14)16(20)21/h3-9H,10H2,1-2H3,(H,20,21)(H2,18,19,22).
What are the key properties of 3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid?
3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid has a molecular weight of 314.34 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 108870540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).