3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid

C12H14Cl2N2O4 — CID 82830565

IUPAC3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid
SMILESCOCCNCC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C12H14Cl2N2O4/c1-20-3-2-15-6-10(17)16-11-8(13)4-7(12(18)19)5-9(11)14/h4-5,15H,2-3,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyBPMKVDLGOXZFCX-UHFFFAOYSA-N
MW321.16 g/mol
LogP1.87
Rot. Bonds7

About 3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid

3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid (PubChem CID 82830565) has the molecular formula C12H14Cl2N2O4 and a molecular weight of 321.16 g/mol. Its IUPAC name is 3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid
PubChem CID82830565
Molecular FormulaC12H14Cl2N2O4
Molecular Weight321.16 g/mol
Exact Mass320.03
IUPAC Name3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid
SMILESCOCCNCC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C12H14Cl2N2O4/c1-20-3-2-15-6-10(17)16-11-8(13)4-7(12(18)19)5-9(11)14/h4-5,15H,2-3,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyBPMKVDLGOXZFCX-UHFFFAOYSA-N
XLogP1.87
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dichloro-4-fluorophenyl)-2-(2-methoxyethylamino)acetamide
CID 83078795
5-[[2-(2-methoxyethylamino)acetyl]amino]benzene-1,3-dicarboxylic acid
CID 79271306
3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid
CID 82830151
3,5-dichloro-4-[(2-methoxyacetyl)amino]benzoic acid
CID 82831221
5-chloro-2-methoxy-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid
CID 79271305
4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid
CID 103244317
3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 82833257
N-(2-chloro-4,5-dimethoxyphenyl)-2-(2-methoxyethylamino)acetamide
CID 79281493
5-hydroxy-2-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid
CID 79282540
4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3,5-dichlorobenzoic acid
CID 82830278
N-(2-chloro-5-fluorophenyl)-2-(2-methoxyethylamino)acetamide
CID 103808635
3,5-dichloro-4-[[2-(cyclopropylamino)acetyl]amino]benzoic acid
CID 82830861

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid?
The IUPAC name of 3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid (CID 82830565) is 3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid is COCCNCC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid?
The InChIKey is BPMKVDLGOXZFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O4/c1-20-3-2-15-6-10(17)16-11-8(13)4-7(12(18)19)5-9(11)14/h4-5,15H,2-3,6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid?
3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid has a molecular weight of 321.16 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 82830565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).