2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid

C13H18N2O3 — CID 104601328

IUPAC2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid
SMILESCN(C)CCNC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-15(2)8-7-14-12(16)9-10-5-3-4-6-11(10)13(17)18/h3-6H,7-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyKIXYQVYPXGVFDP-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.61
Rot. Bonds6

About 2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid

2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid (PubChem CID 104601328) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid
PubChem CID104601328
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid
SMILESCN(C)CCNC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-15(2)8-7-14-12(16)9-10-5-3-4-6-11(10)13(17)18/h3-6H,7-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyKIXYQVYPXGVFDP-UHFFFAOYSA-N
XLogP0.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
CID 113431488
2-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]acetic acid
CID 114199769
2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid
CID 112568591
2-[2-[2-(dimethylamino)ethylcarbamoyl-methylamino]ethyl]benzoic acid
CID 104548567
2-[2-(octylamino)-2-oxoethyl]benzoic acid
CID 104601721
2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid
CID 115923776
2-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid
CID 113354272
2-[2-[2-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
CID 113431503
2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid
CID 113431497
N-[2-(dimethylamino)ethyl]-2-(2-phenylethyl)benzamide
CID 71396924
2-[2-oxo-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]ethyl]benzoic acid
CID 115923717
2-[2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-2-oxoethyl]benzoic acid
CID 115923787

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid (CID 104601328) is 2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid is CN(C)CCNC(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid?
The InChIKey is KIXYQVYPXGVFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-15(2)8-7-14-12(16)9-10-5-3-4-6-11(10)13(17)18/h3-6H,7-9H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid?
2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 104601328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).