3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid

C12H14Cl2N2O4 — CID 82833257

IUPAC3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
SMILESCOCCN(C)C(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C12H14Cl2N2O4/c1-16(3-4-20-2)12(19)15-10-8(13)5-7(11(17)18)6-9(10)14/h5-6H,3-4H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyKSMJMHVEUBZVTA-UHFFFAOYSA-N
MW321.16 g/mol
LogP2.80
Rot. Bonds5

About 3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid

3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid (PubChem CID 82833257) has the molecular formula C12H14Cl2N2O4 and a molecular weight of 321.16 g/mol. Its IUPAC name is 3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
PubChem CID82833257
Molecular FormulaC12H14Cl2N2O4
Molecular Weight321.16 g/mol
Exact Mass320.03
IUPAC Name3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
SMILESCOCCN(C)C(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C12H14Cl2N2O4/c1-16(3-4-20-2)12(19)15-10-8(13)5-7(11(17)18)6-9(10)14/h5-6H,3-4H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyKSMJMHVEUBZVTA-UHFFFAOYSA-N
XLogP2.80
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid
CID 82831104
3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid
CID 82830151
3,5-dichloro-4-[(2-methoxyacetyl)amino]benzoic acid
CID 82831221
3,5-dichloro-4-[[cyclobutylmethyl(methyl)carbamoyl]amino]benzoic acid
CID 82811073
3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid
CID 82830565
2-chloro-6-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 63723134
3-chloro-4-[[2-ethoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 81058013
3-(5-chloro-2-methylphenyl)-1-(2-methoxyethyl)-1-methylurea
CID 47324738
3-(4-chloro-3-nitrophenyl)-1-(2-methoxyethyl)-1-methylurea
CID 47324672
3,5-dichloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61197209
3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 50849892
3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 82812445

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid (CID 82833257) is 3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid is COCCN(C)C(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid?
The InChIKey is KSMJMHVEUBZVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O4/c1-16(3-4-20-2)12(19)15-10-8(13)5-7(11(17)18)6-9(10)14/h5-6H,3-4H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid?
3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid has a molecular weight of 321.16 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 82833257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).