3-[[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)amino]methyl]benzoic acid

C16H18N2O4 — CID 122034349

IUPAC3-[[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)amino]methyl]benzoic acid
SMILESCCOC(=O)c1cc(NCc2cccc(C(=O)O)c2)cn1C
InChIInChI=1S/C16H18N2O4/c1-3-22-16(21)14-8-13(10-18(14)2)17-9-11-5-4-6-12(7-11)15(19)20/h4-8,10,17H,3,9H2,1-2H3,(H,19,20)
InChIKeyDCFGKLUPFSPALQ-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.51
Rot. Bonds6

About 3-[[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)amino]methyl]benzoic acid

3-[[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)amino]methyl]benzoic acid (PubChem CID 122034349) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-[[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)amino]methyl]benzoic acid
PubChem CID122034349
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name3-[[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)amino]methyl]benzoic acid
SMILESCCOC(=O)c1cc(NCc2cccc(C(=O)O)c2)cn1C
InChIInChI=1S/C16H18N2O4/c1-3-22-16(21)14-8-13(10-18(14)2)17-9-11-5-4-6-12(7-11)15(19)20/h4-8,10,17H,3,9H2,1-2H3,(H,19,20)
InChIKeyDCFGKLUPFSPALQ-UHFFFAOYSA-N
XLogP2.51
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-ethoxycarbonyl-5-(methoxymethyl)anilino]methyl]benzoic acid
CID 122034668
3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid
CID 122029521
3-[(2-ethoxyanilino)methyl]benzoic acid
CID 82096099
3-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249430
3-[(4-ethoxycarbonyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid
CID 167961400
ethyl 4-[(3-ethoxycarbonylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 6623746
3-[(3-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893894
3-[[3-(2-propan-2-yloxyethoxymethyl)anilino]methyl]benzoic acid
CID 122029725
ethyl 1-methyl-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrrole-2-carboxylate
CID 90292042
3-[[4-(carboxymethyl)anilino]methyl]benzoic acid
CID 82095805
3-[(2,4,5-trimethylanilino)methyl]benzoic acid
CID 115221774
ethyl 4-[[(2R)-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]-1-methylpyrrole-2-carboxylate
CID 95783175

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)amino]methyl]benzoic acid (CID 122034349) is 3-[[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)amino]methyl]benzoic acid is CCOC(=O)c1cc(NCc2cccc(C(=O)O)c2)cn1C.
What is the InChIKey of 3-[[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)amino]methyl]benzoic acid?
The InChIKey is DCFGKLUPFSPALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-22-16(21)14-8-13(10-18(14)2)17-9-11-5-4-6-12(7-11)15(19)20/h4-8,10,17H,3,9H2,1-2H3,(H,19,20).
What are the key properties of 3-[[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)amino]methyl]benzoic acid?
3-[[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)amino]methyl]benzoic acid has a molecular weight of 302.33 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 122034349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).