5-chloro-2-methoxy-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid

C13H17ClN2O5 — CID 79271305

IUPAC5-chloro-2-methoxy-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid
SMILESCOCCNCC(=O)Nc1cc(OC)c(C(=O)O)cc1Cl
InChIInChI=1S/C13H17ClN2O5/c1-20-4-3-15-7-12(17)16-10-6-11(21-2)8(13(18)19)5-9(10)14/h5-6,15H,3-4,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyFYMBXFHMVKZUOL-UHFFFAOYSA-N
MW316.74 g/mol
LogP1.22
Rot. Bonds8

About 5-chloro-2-methoxy-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid

5-chloro-2-methoxy-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid (PubChem CID 79271305) has the molecular formula C13H17ClN2O5 and a molecular weight of 316.74 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid
PubChem CID79271305
Molecular FormulaC13H17ClN2O5
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Name5-chloro-2-methoxy-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid
SMILESCOCCNCC(=O)Nc1cc(OC)c(C(=O)O)cc1Cl
InChIInChI=1S/C13H17ClN2O5/c1-20-4-3-15-7-12(17)16-10-6-11(21-2)8(13(18)19)5-9(10)14/h5-6,15H,3-4,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyFYMBXFHMVKZUOL-UHFFFAOYSA-N
XLogP1.22
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-4,5-dimethoxyphenyl)-2-(2-methoxyethylamino)acetamide
CID 79281493
4-[[2-(tert-butylamino)acetyl]amino]-5-chloro-2-methoxybenzoic acid
CID 79264721
N-(5-chloro-2-methoxyphenyl)-2-(2-methoxyethylamino)acetamide
CID 78908383
5-hydroxy-2-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid
CID 79282540
4-[[2-[acetyl(methyl)amino]acetyl]amino]-5-chloro-2-methoxybenzoic acid
CID 43614436
N-(2-chloro-5-fluorophenyl)-2-(2-methoxyethylamino)acetamide
CID 103808635
3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid
CID 82830565
4-benzamido-5-chloro-2-methoxybenzoic acid
CID 43405427
2-(2-methoxyethylamino)-N-(2-methoxy-4-methylphenyl)acetamide
CID 79282634
N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119711915
5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid
CID 114618222
5-chloro-2-methoxy-4-[(2-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 103018243

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-methoxy-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid (CID 79271305) is 5-chloro-2-methoxy-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-methoxy-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-methoxy-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid is COCCNCC(=O)Nc1cc(OC)c(C(=O)O)cc1Cl.
What is the InChIKey of 5-chloro-2-methoxy-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid?
The InChIKey is FYMBXFHMVKZUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5/c1-20-4-3-15-7-12(17)16-10-6-11(21-2)8(13(18)19)5-9(10)14/h5-6,15H,3-4,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-chloro-2-methoxy-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid?
5-chloro-2-methoxy-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid has a molecular weight of 316.74 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 79271305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).