3-methyl-4-[[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid

C24H24N2O4 — CID 66539479

IUPAC3-methyl-4-[[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
SMILESCc1ccc(NC(=O)COc2cccc(CNc3ccc(C(=O)O)cc3C)c2)cc1
InChIInChI=1S/C24H24N2O4/c1-16-6-9-20(10-7-16)26-23(27)15-30-21-5-3-4-18(13-21)14-25-22-11-8-19(24(28)29)12-17(22)2/h3-13,25H,14-15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyDYZKTGGKLSYSHB-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.63
Rot. Bonds8

About 3-methyl-4-[[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid

3-methyl-4-[[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid (PubChem CID 66539479) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-methyl-4-[[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
PubChem CID66539479
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name3-methyl-4-[[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
SMILESCc1ccc(NC(=O)COc2cccc(CNc3ccc(C(=O)O)cc3C)c2)cc1
InChIInChI=1S/C24H24N2O4/c1-16-6-9-20(10-7-16)26-23(27)15-30-21-5-3-4-18(13-21)14-25-22-11-8-19(24(28)29)12-17(22)2/h3-13,25H,14-15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyDYZKTGGKLSYSHB-UHFFFAOYSA-N
XLogP4.63
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059288
2-[3-[(3-chloro-4-fluoroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539538
3-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoic acid
CID 45417235
2-(3-acetylphenoxy)-N-(4-methylphenyl)acetamide
CID 2616941
N-(4-methylphenyl)-2-(3-phenoxyphenoxy)acetamide
CID 23904816
4-[[2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetyl]amino]benzoic acid
CID 18870384
3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707298
N-benzyl-4-[[2-(4-methylphenoxy)acetyl]amino]benzamide
CID 28639871
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-[2-(2,4-dimethylanilino)-2-oxoethoxy]benzoic acid
CID 4026014
4-[(3-ethoxyphenyl)methylamino]benzoic acid
CID 39369985
3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid
CID 900818

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid?
The IUPAC name of 3-methyl-4-[[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid (CID 66539479) is 3-methyl-4-[[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid?
The canonical SMILES for 3-methyl-4-[[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid is Cc1ccc(NC(=O)COc2cccc(CNc3ccc(C(=O)O)cc3C)c2)cc1.
What is the InChIKey of 3-methyl-4-[[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid?
The InChIKey is DYZKTGGKLSYSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-16-6-9-20(10-7-16)26-23(27)15-30-21-5-3-4-18(13-21)14-25-22-11-8-19(24(28)29)12-17(22)2/h3-13,25H,14-15H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 3-methyl-4-[[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid?
3-methyl-4-[[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid has a molecular weight of 404.47 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 66539479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).