3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid

C11H12Cl2N2O4 — CID 82830151

IUPAC3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid
SMILESCOCCNC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C11H12Cl2N2O4/c1-19-3-2-14-11(18)15-9-7(12)4-6(10(16)17)5-8(9)13/h4-5H,2-3H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyJQACRRANRYLFGO-UHFFFAOYSA-N
MW307.13 g/mol
LogP2.46
Rot. Bonds5

About 3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid

3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid (PubChem CID 82830151) has the molecular formula C11H12Cl2N2O4 and a molecular weight of 307.13 g/mol. Its IUPAC name is 3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid
PubChem CID82830151
Molecular FormulaC11H12Cl2N2O4
Molecular Weight307.13 g/mol
Exact Mass306.02
IUPAC Name3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid
SMILESCOCCNC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C11H12Cl2N2O4/c1-19-3-2-14-11(18)15-9-7(12)4-6(10(16)17)5-8(9)13/h4-5H,2-3H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyJQACRRANRYLFGO-UHFFFAOYSA-N
XLogP2.46
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 52.46
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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Related Compounds

3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid
CID 82830565
3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 82831031
3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 82812445
3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 82832906
3,5-dichloro-4-[(2-methoxyacetyl)amino]benzoic acid
CID 82831221
3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 82833257
1-(3,5-dichloro-4-methylphenyl)-3-(2-methoxyethyl)urea
CID 60591458
4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid
CID 82830625
3-chloro-5-methoxy-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid
CID 61487582
3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid
CID 82811622
1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)urea
CID 47194731
1-(2,6-dimethoxyphenyl)-3-(2-methoxyethyl)urea
CID 108867809

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid (CID 82830151) is 3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid is COCCNC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid?
The InChIKey is JQACRRANRYLFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O4/c1-19-3-2-14-11(18)15-9-7(12)4-6(10(16)17)5-8(9)13/h4-5H,2-3H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid?
3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid has a molecular weight of 307.13 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 82830151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).