4-[[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoacetyl]amino]benzoic acid

C18H18N2O6 — CID 52901811

IUPAC4-[[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoacetyl]amino]benzoic acid
SMILESCOc1ccccc1OCCNC(=O)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H18N2O6/c1-25-14-4-2-3-5-15(14)26-11-10-19-16(21)17(22)20-13-8-6-12(7-9-13)18(23)24/h2-9H,10-11H2,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyXFCMBOOQYGFXQW-UHFFFAOYSA-N
MW358.35 g/mol
LogP1.53
Rot. Bonds7

About 4-[[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoacetyl]amino]benzoic acid

4-[[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoacetyl]amino]benzoic acid (PubChem CID 52901811) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is 4-[[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoacetyl]amino]benzoic acid
PubChem CID52901811
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name4-[[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoacetyl]amino]benzoic acid
SMILESCOc1ccccc1OCCNC(=O)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H18N2O6/c1-25-14-4-2-3-5-15(14)26-11-10-19-16(21)17(22)20-13-8-6-12(7-9-13)18(23)24/h2-9H,10-11H2,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyXFCMBOOQYGFXQW-UHFFFAOYSA-N
XLogP1.53
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-methoxyphenoxy)propyl]-3-phenylurea
CID 91538470
ethyl 4-[2-(2-methoxyphenoxy)ethylcarbamoylamino]benzoate
CID 112971489
1-[2-(2-methoxyphenoxy)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8680445
N'-(4-acetylphenyl)-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 86995908
N-[2-(2-methoxyphenoxy)ethyl]-N'-(4-oxo-1H-pyridin-3-yl)oxamide
CID 51043477
N-[2-(2-methoxyphenoxy)ethyl]-2-methylpropanamide
CID 113099759
N-(3-methoxypropyl)-N'-phenyloxamide
CID 3437698
dimethyl 5-[2-(2-methoxyphenoxy)ethylcarbamothioylamino]benzene-1,3-dicarboxylate
CID 17322094
1-[2-(2-methoxyphenoxy)ethyl]-3-(2-methoxyphenyl)urea
CID 17171255
N-(2-benzamidoethyl)-4-[[2-(2-methoxyphenoxy)acetyl]amino]benzamide
CID 121063227
1-benzyl-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 112971392
N'-(4-tert-butylphenyl)-N-[2-(4-methoxyphenoxy)ethyl]oxamide
CID 108529800

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoacetyl]amino]benzoic acid (CID 52901811) is 4-[[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoacetyl]amino]benzoic acid is COc1ccccc1OCCNC(=O)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoacetyl]amino]benzoic acid?
The InChIKey is XFCMBOOQYGFXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-25-14-4-2-3-5-15(14)26-11-10-19-16(21)17(22)20-13-8-6-12(7-9-13)18(23)24/h2-9H,10-11H2,1H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 4-[[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoacetyl]amino]benzoic acid?
4-[[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoacetyl]amino]benzoic acid has a molecular weight of 358.35 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoacetyl]amino]benzoic acid is sourced from PubChem (CID 52901811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).