5-[bis[(4-methylphenyl)methyl]amino]benzene-1,3-dicarboxylic acid

C24H23NO4 — CID 178047347

IUPAC5-[bis[(4-methylphenyl)methyl]amino]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(CN(Cc2ccc(C)cc2)c2cc(C(=O)O)cc(C(=O)O)c2)cc1
InChIInChI=1S/C24H23NO4/c1-16-3-7-18(8-4-16)14-25(15-19-9-5-17(2)6-10-19)22-12-20(23(26)27)11-21(13-22)24(28)29/h3-13H,14-15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyIWXCRZURLGIKRH-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.91
Rot. Bonds7

About 5-[bis[(4-methylphenyl)methyl]amino]benzene-1,3-dicarboxylic acid

5-[bis[(4-methylphenyl)methyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 178047347) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is 5-[bis[(4-methylphenyl)methyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[bis[(4-methylphenyl)methyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID178047347
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name5-[bis[(4-methylphenyl)methyl]amino]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(CN(Cc2ccc(C)cc2)c2cc(C(=O)O)cc(C(=O)O)c2)cc1
InChIInChI=1S/C24H23NO4/c1-16-3-7-18(8-4-16)14-25(15-19-9-5-17(2)6-10-19)22-12-20(23(26)27)11-21(13-22)24(28)29/h3-13H,14-15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyIWXCRZURLGIKRH-UHFFFAOYSA-N
XLogP4.91
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid
CID 63119000
4-methyl-N,N-bis[(4-methylphenyl)methyl]aniline
CID 70930364
4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
CID 101475742
6-methylazulene-2-carboxylic acid
CID 57055895
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 11725248
3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 114485374
ethane;3-methyl-5-[(4-methylphenyl)methyl]benzoic acid
CID 143911698
4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 166815657
amino-[(4-methylphenyl)methyl]carbamic acid
CID 68916072
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
4-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]benzoic acid
CID 107736656

Frequently Asked Questions

What is the IUPAC name of 5-[bis[(4-methylphenyl)methyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[bis[(4-methylphenyl)methyl]amino]benzene-1,3-dicarboxylic acid (CID 178047347) is 5-[bis[(4-methylphenyl)methyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[bis[(4-methylphenyl)methyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[bis[(4-methylphenyl)methyl]amino]benzene-1,3-dicarboxylic acid is Cc1ccc(CN(Cc2ccc(C)cc2)c2cc(C(=O)O)cc(C(=O)O)c2)cc1.
What is the InChIKey of 5-[bis[(4-methylphenyl)methyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is IWXCRZURLGIKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c1-16-3-7-18(8-4-16)14-25(15-19-9-5-17(2)6-10-19)22-12-20(23(26)27)11-21(13-22)24(28)29/h3-13H,14-15H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 5-[bis[(4-methylphenyl)methyl]amino]benzene-1,3-dicarboxylic acid?
5-[bis[(4-methylphenyl)methyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 389.45 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis[(4-methylphenyl)methyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 178047347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).