5-(dibenzylamino)-4,6-dimethylbenzene-1,3-dicarboxylic acid

C24H23NO4 — CID 155682286

IUPAC5-(dibenzylamino)-4,6-dimethylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)cc(C(=O)O)c(C)c1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H23NO4/c1-16-20(23(26)27)13-21(24(28)29)17(2)22(16)25(14-18-9-5-3-6-10-18)15-19-11-7-4-8-12-19/h3-13H,14-15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyRPIYVMUFERSJEF-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.91
Rot. Bonds7

About 5-(dibenzylamino)-4,6-dimethylbenzene-1,3-dicarboxylic acid

5-(dibenzylamino)-4,6-dimethylbenzene-1,3-dicarboxylic acid (PubChem CID 155682286) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is 5-(dibenzylamino)-4,6-dimethylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(dibenzylamino)-4,6-dimethylbenzene-1,3-dicarboxylic acid
PubChem CID155682286
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name5-(dibenzylamino)-4,6-dimethylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)cc(C(=O)O)c(C)c1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H23NO4/c1-16-20(23(26)27)13-21(24(28)29)17(2)22(16)25(14-18-9-5-3-6-10-18)15-19-11-7-4-8-12-19/h3-13H,14-15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyRPIYVMUFERSJEF-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

3,5-dichloro-4-(dibenzylamino)benzoic acid
CID 59152637
2-amino-5-(dibenzylamino)benzoic acid
CID 91288703
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
N,N-dimethyl-1-phenylmethanamine;2-hydroxybenzoic acid
CID 159920944
2-(N-benzyl-2,3-dimethylanilino)benzoic acid
CID 163729713
4-(dibenzylamino)pyridine-3-carboxylic acid
CID 130163001
N-benzyl-N-(2,3-dimethylphenyl)acetamide
CID 71247731
3-[benzyl(methyl)amino]-2,3-dioxopropanoic acid
CID 130891258
carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278
1-benzyl-3,6-dimethyl-2-oxopyridine-4-carboxylic acid
CID 59067461
1-[2-(dibenzylamino)phenyl]propan-1-one
CID 174718965
1-(N-benzyl-2-methylanilino)propan-2-one
CID 21318921

Frequently Asked Questions

What is the IUPAC name of 5-(dibenzylamino)-4,6-dimethylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(dibenzylamino)-4,6-dimethylbenzene-1,3-dicarboxylic acid (CID 155682286) is 5-(dibenzylamino)-4,6-dimethylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(dibenzylamino)-4,6-dimethylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(dibenzylamino)-4,6-dimethylbenzene-1,3-dicarboxylic acid is Cc1c(C(=O)O)cc(C(=O)O)c(C)c1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 5-(dibenzylamino)-4,6-dimethylbenzene-1,3-dicarboxylic acid?
The InChIKey is RPIYVMUFERSJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c1-16-20(23(26)27)13-21(24(28)29)17(2)22(16)25(14-18-9-5-3-6-10-18)15-19-11-7-4-8-12-19/h3-13H,14-15H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 5-(dibenzylamino)-4,6-dimethylbenzene-1,3-dicarboxylic acid?
5-(dibenzylamino)-4,6-dimethylbenzene-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-(dibenzylamino)-4,6-dimethylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 155682286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).