4-[[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]methyl]benzoic acid

C17H20N2O4 — CID 122036051

IUPAC4-[[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]methyl]benzoic acid
SMILESCCOC(=O)c1cc(CNCc2ccc(C(=O)O)cc2)[nH]c1C
InChIInChI=1S/C17H20N2O4/c1-3-23-17(22)15-8-14(19-11(15)2)10-18-9-12-4-6-13(7-5-12)16(20)21/h4-8,18-19H,3,9-10H2,1-2H3,(H,20,21)
InChIKeyTZILHLQYABDWHC-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.49
Rot. Bonds7

About 4-[[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]methyl]benzoic acid

4-[[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]methyl]benzoic acid (PubChem CID 122036051) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]methyl]benzoic acid
PubChem CID122036051
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name4-[[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]methyl]benzoic acid
SMILESCCOC(=O)c1cc(CNCc2ccc(C(=O)O)cc2)[nH]c1C
InChIInChI=1S/C17H20N2O4/c1-3-23-17(22)15-8-14(19-11(15)2)10-18-9-12-4-6-13(7-5-12)16(20)21/h4-8,18-19H,3,9-10H2,1-2H3,(H,20,21)
InChIKeyTZILHLQYABDWHC-UHFFFAOYSA-N
XLogP2.49
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]methyl]benzoic acid (CID 122036051) is 4-[[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]methyl]benzoic acid is CCOC(=O)c1cc(CNCc2ccc(C(=O)O)cc2)[nH]c1C.
What is the InChIKey of 4-[[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]methyl]benzoic acid?
The InChIKey is TZILHLQYABDWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-23-17(22)15-8-14(19-11(15)2)10-18-9-12-4-6-13(7-5-12)16(20)21/h4-8,18-19H,3,9-10H2,1-2H3,(H,20,21).
What are the key properties of 4-[[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]methyl]benzoic acid?
4-[[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]methyl]benzoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 122036051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).