4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid

C22H19NO4 — CID 101475742

IUPAC4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(Cc2ccc(C(=O)O)cc2)c2ccccc2)cc1
InChIInChI=1S/C22H19NO4/c24-21(25)18-10-6-16(7-11-18)14-23(20-4-2-1-3-5-20)15-17-8-12-19(13-9-17)22(26)27/h1-13H,14-15H2,(H,24,25)(H,26,27)
InChIKeyRONLKAONHZSVEH-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.29
Rot. Bonds7

About 4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid

4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid (PubChem CID 101475742) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
PubChem CID101475742
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(Cc2ccc(C(=O)O)cc2)c2ccccc2)cc1
InChIInChI=1S/C22H19NO4/c24-21(25)18-10-6-16(7-11-18)14-23(20-4-2-1-3-5-20)15-17-8-12-19(13-9-17)22(26)27/h1-13H,14-15H2,(H,24,25)(H,26,27)
InChIKeyRONLKAONHZSVEH-UHFFFAOYSA-N
XLogP4.29
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 139071697
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4-(dibenzylcarbamoyl)benzoic acid
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3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
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4-[[bis(carboxymethyl)amino]methyl]benzoic acid
CID 129396565
5-[bis[(4-methylphenyl)methyl]amino]benzene-1,3-dicarboxylic acid
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4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoic acid
CID 22675483
4-[(N-[methyl(propyl)carbamoyl]anilino)methyl]benzoic acid
CID 134584350
[4-[(N-benzylanilino)methyl]phenyl] prop-2-enoate
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4-[(3-hydroxy-N-methylanilino)methyl]benzoic acid
CID 107736702
4-[[N-[(4-aminophenyl)methyl]anilino]methyl]aniline;ethane
CID 90899245

Frequently Asked Questions

What is the IUPAC name of 4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid?
The IUPAC name of 4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid (CID 101475742) is 4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid is O=C(O)c1ccc(CN(Cc2ccc(C(=O)O)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid?
The InChIKey is RONLKAONHZSVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c24-21(25)18-10-6-16(7-11-18)14-23(20-4-2-1-3-5-20)15-17-8-12-19(13-9-17)22(26)27/h1-13H,14-15H2,(H,24,25)(H,26,27).
What are the key properties of 4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid?
4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid has a molecular weight of 361.40 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid is sourced from PubChem (CID 101475742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).