3-[[3-ethoxycarbonyl-5-(methoxymethyl)anilino]methyl]benzoic acid

C19H21NO5 — CID 122034668

IUPAC3-[[3-ethoxycarbonyl-5-(methoxymethyl)anilino]methyl]benzoic acid
SMILESCCOC(=O)c1cc(COC)cc(NCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C19H21NO5/c1-3-25-19(23)16-8-14(12-24-2)9-17(10-16)20-11-13-5-4-6-15(7-13)18(21)22/h4-10,20H,3,11-12H2,1-2H3,(H,21,22)
InChIKeyUGBNEFXEABOQML-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.32
Rot. Bonds8

About 3-[[3-ethoxycarbonyl-5-(methoxymethyl)anilino]methyl]benzoic acid

3-[[3-ethoxycarbonyl-5-(methoxymethyl)anilino]methyl]benzoic acid (PubChem CID 122034668) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[[3-ethoxycarbonyl-5-(methoxymethyl)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-ethoxycarbonyl-5-(methoxymethyl)anilino]methyl]benzoic acid
PubChem CID122034668
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name3-[[3-ethoxycarbonyl-5-(methoxymethyl)anilino]methyl]benzoic acid
SMILESCCOC(=O)c1cc(COC)cc(NCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C19H21NO5/c1-3-25-19(23)16-8-14(12-24-2)9-17(10-16)20-11-13-5-4-6-15(7-13)18(21)22/h4-10,20H,3,11-12H2,1-2H3,(H,21,22)
InChIKeyUGBNEFXEABOQML-UHFFFAOYSA-N
XLogP3.32
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
CID 69129941
3-[[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)amino]methyl]benzoic acid
CID 122034349
3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid
CID 122029521
ethyl 4-[[3-(methoxymethyl)benzoyl]amino]benzoate
CID 51200273
2-oxopropyl 3-(methoxymethyl)benzoate
CID 55386027
2-fluoro-4-[[3-(methoxymethyl)anilino]methyl]benzoic acid
CID 106699900
ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate
CID 62121438
N'-hydroxy-3-[[3-(methoxymethyl)anilino]methyl]benzenecarboximidamide
CID 77031597
diethyl 5-[[3,5-bis(ethoxycarbonyl)anilino]methyl]benzene-1,3-dicarboxylate;1,4,7,10,13,16-hexaoxacyclodocosane
CID 139124350
3-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249430
3-[(2-ethoxyanilino)methyl]benzoic acid
CID 82096099
ethyl 3-[(2-oxo-2-phenylmethoxyethyl)amino]benzoate
CID 162365695

Frequently Asked Questions

What is the IUPAC name of 3-[[3-ethoxycarbonyl-5-(methoxymethyl)anilino]methyl]benzoic acid?
The IUPAC name of 3-[[3-ethoxycarbonyl-5-(methoxymethyl)anilino]methyl]benzoic acid (CID 122034668) is 3-[[3-ethoxycarbonyl-5-(methoxymethyl)anilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-ethoxycarbonyl-5-(methoxymethyl)anilino]methyl]benzoic acid?
The canonical SMILES for 3-[[3-ethoxycarbonyl-5-(methoxymethyl)anilino]methyl]benzoic acid is CCOC(=O)c1cc(COC)cc(NCc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[3-ethoxycarbonyl-5-(methoxymethyl)anilino]methyl]benzoic acid?
The InChIKey is UGBNEFXEABOQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-3-25-19(23)16-8-14(12-24-2)9-17(10-16)20-11-13-5-4-6-15(7-13)18(21)22/h4-10,20H,3,11-12H2,1-2H3,(H,21,22).
What are the key properties of 3-[[3-ethoxycarbonyl-5-(methoxymethyl)anilino]methyl]benzoic acid?
3-[[3-ethoxycarbonyl-5-(methoxymethyl)anilino]methyl]benzoic acid has a molecular weight of 343.38 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-ethoxycarbonyl-5-(methoxymethyl)anilino]methyl]benzoic acid is sourced from PubChem (CID 122034668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).