4-[benzyl(methyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid

C23H22N2O3 — CID 53052954

IUPAC4-[benzyl(methyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid
SMILESCc1cccc(C(=O)Nc2cc(C(=O)O)ccc2N(C)Cc2ccccc2)c1
InChIInChI=1S/C23H22N2O3/c1-16-7-6-10-18(13-16)22(26)24-20-14-19(23(27)28)11-12-21(20)25(2)15-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyJIKIGLIHAOVGGN-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.58
Rot. Bonds6

About 4-[benzyl(methyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid

4-[benzyl(methyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid (PubChem CID 53052954) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-[benzyl(methyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[benzyl(methyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid
PubChem CID53052954
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name4-[benzyl(methyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid
SMILESCc1cccc(C(=O)Nc2cc(C(=O)O)ccc2N(C)Cc2ccccc2)c1
InChIInChI=1S/C23H22N2O3/c1-16-7-6-10-18(13-16)22(26)24-20-14-19(23(27)28)11-12-21(20)25(2)15-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyJIKIGLIHAOVGGN-UHFFFAOYSA-N
XLogP4.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzamido-4-[benzyl(methyl)amino]benzoic acid
CID 53053003
4-[benzyl(methyl)amino]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053571
4-[bis(2-methylpropyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid
CID 53052961
4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid
CID 50767116
2-[benzyl(ethyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid
CID 50807406
N-[5-chloro-2-(dimethylamino)phenyl]-3-methylbenzamide
CID 55336201
3-[[2-(dimethylamino)phenyl]carbamoyl]benzoic acid
CID 106760605
3-N-benzyl-3-N-methyl-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109054531
4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766845
3-methylbenzoic acid
CID 7418
N-[2-(chloromethyl)phenyl]-3-methylbenzamide
CID 113271945
5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid
CID 131976762

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid?
The IUPAC name of 4-[benzyl(methyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid (CID 53052954) is 4-[benzyl(methyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-[benzyl(methyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid?
The canonical SMILES for 4-[benzyl(methyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid is Cc1cccc(C(=O)Nc2cc(C(=O)O)ccc2N(C)Cc2ccccc2)c1.
What is the InChIKey of 4-[benzyl(methyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid?
The InChIKey is JIKIGLIHAOVGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-16-7-6-10-18(13-16)22(26)24-20-14-19(23(27)28)11-12-21(20)25(2)15-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 4-[benzyl(methyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid?
4-[benzyl(methyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid has a molecular weight of 374.44 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 53052954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).