4-[[(4-carboxyphenyl)methylamino]methyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

C22H22N2O4 — CID 90154923

IUPAC4-[[(4-carboxyphenyl)methylamino]methyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(CNCc2ccc(C(=O)O)cc2)ccc1C(=O)O
InChIInChI=1S/C22H22N2O4/c1-14-3-4-15(2)24(14)20-11-17(7-10-19(20)22(27)28)13-23-12-16-5-8-18(9-6-16)21(25)26/h3-11,23H,12-13H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyUKXXETQNROFZNE-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.78
Rot. Bonds7

About 4-[[(4-carboxyphenyl)methylamino]methyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

4-[[(4-carboxyphenyl)methylamino]methyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 90154923) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[[(4-carboxyphenyl)methylamino]methyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-[[(4-carboxyphenyl)methylamino]methyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID90154923
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name4-[[(4-carboxyphenyl)methylamino]methyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(CNCc2ccc(C(=O)O)cc2)ccc1C(=O)O
InChIInChI=1S/C22H22N2O4/c1-14-3-4-15(2)24(14)20-11-17(7-10-19(20)22(27)28)13-23-12-16-5-8-18(9-6-16)21(25)26/h3-11,23H,12-13H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyUKXXETQNROFZNE-UHFFFAOYSA-N
XLogP3.78
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-carboxyphenyl)methylamino]methyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 4-[[(4-carboxyphenyl)methylamino]methyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 90154923) is 4-[[(4-carboxyphenyl)methylamino]methyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-[[(4-carboxyphenyl)methylamino]methyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-[[(4-carboxyphenyl)methylamino]methyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is Cc1ccc(C)n1-c1cc(CNCc2ccc(C(=O)O)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[[(4-carboxyphenyl)methylamino]methyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is UKXXETQNROFZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14-3-4-15(2)24(14)20-11-17(7-10-19(20)22(27)28)13-23-12-16-5-8-18(9-6-16)21(25)26/h3-11,23H,12-13H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 4-[[(4-carboxyphenyl)methylamino]methyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
4-[[(4-carboxyphenyl)methylamino]methyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-carboxyphenyl)methylamino]methyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 90154923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).