4-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzoic acid

C21H24N2O4 — CID 119181081

IUPAC4-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzoic acid
SMILESCc1cccc(NC(=O)CN(C)C(=O)CCc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C21H24N2O4/c1-14-5-4-6-18(15(14)2)22-19(24)13-23(3)20(25)12-9-16-7-10-17(11-8-16)21(26)27/h4-8,10-11H,9,12-13H2,1-3H3,(H,22,24)(H,26,27)
InChIKeyFETOPHFTRKLKJJ-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.03
Rot. Bonds7

About 4-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzoic acid

4-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzoic acid (PubChem CID 119181081) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 4-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzoic acid
PubChem CID119181081
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name4-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzoic acid
SMILESCc1cccc(NC(=O)CN(C)C(=O)CCc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C21H24N2O4/c1-14-5-4-6-18(15(14)2)22-19(24)13-23(3)20(25)12-9-16-7-10-17(11-8-16)21(26)27/h4-8,10-11H,9,12-13H2,1-3H3,(H,22,24)(H,26,27)
InChIKeyFETOPHFTRKLKJJ-UHFFFAOYSA-N
XLogP3.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-3-(3-methylphenyl)propanamide
CID 51276851
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylbutanamide
CID 27807926
5-(4-bromophenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylpentanamide
CID 55757962
4-amino-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylbutanamide;hydrochloride
CID 119268380
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenylsulfanylpropanamide
CID 27807987
4-chloro-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylbenzamide
CID 8503588
3-(2,5-difluorophenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylpropanamide
CID 55996807
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,3-dimethylbenzamide
CID 8503637
N-methyl-3-(4-methylphenyl)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide
CID 38768176
4-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]benzoic acid
CID 119179454
3-(4-aminophenyl)-N-(2,3-dimethylphenyl)propanamide
CID 28713065
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2-(2-fluorophenyl)-N-methylacetamide
CID 8503634

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzoic acid (CID 119181081) is 4-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzoic acid is Cc1cccc(NC(=O)CN(C)C(=O)CCc2ccc(C(=O)O)cc2)c1C.
What is the InChIKey of 4-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzoic acid?
The InChIKey is FETOPHFTRKLKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14-5-4-6-18(15(14)2)22-19(24)13-23(3)20(25)12-9-16-7-10-17(11-8-16)21(26)27/h4-8,10-11H,9,12-13H2,1-3H3,(H,22,24)(H,26,27).
What are the key properties of 4-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzoic acid?
4-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzoic acid has a molecular weight of 368.43 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119181081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).