3-[2-[acetyl(dimethylamino)amino]ethyl]benzoic acid

C13H18N2O3 — CID 174465820

IUPAC3-[2-[acetyl(dimethylamino)amino]ethyl]benzoic acid
SMILESCC(=O)N(CCc1cccc(C(=O)O)c1)N(C)C
InChIInChI=1S/C13H18N2O3/c1-10(16)15(14(2)3)8-7-11-5-4-6-12(9-11)13(17)18/h4-6,9H,7-8H2,1-3H3,(H,17,18)
InChIKeyYYVPKRUYMUWWFR-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.25
Rot. Bonds5

About 3-[2-[acetyl(dimethylamino)amino]ethyl]benzoic acid

3-[2-[acetyl(dimethylamino)amino]ethyl]benzoic acid (PubChem CID 174465820) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[2-[acetyl(dimethylamino)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[acetyl(dimethylamino)amino]ethyl]benzoic acid
PubChem CID174465820
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[2-[acetyl(dimethylamino)amino]ethyl]benzoic acid
SMILESCC(=O)N(CCc1cccc(C(=O)O)c1)N(C)C
InChIInChI=1S/C13H18N2O3/c1-10(16)15(14(2)3)8-7-11-5-4-6-12(9-11)13(17)18/h4-6,9H,7-8H2,1-3H3,(H,17,18)
InChIKeyYYVPKRUYMUWWFR-UHFFFAOYSA-N
XLogP1.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-[acetyl(dimethylamino)amino]ethyl]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

3-[2-[acetyl(methyl)amino]ethyl]benzoic acid
CID 167729941
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
3-[methyl(2-phenylethyl)carbamoyl]benzoic acid
CID 65487165
3-(2-methylsulfanylethyl)benzoic acid
CID 115020753
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[2-[methyl(prop-2-enoxycarbonyl)amino]ethyl]benzoic acid
CID 167721005
3-[2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoic acid
CID 164666862
3-ethylbenzoic acid;propane
CID 177324794
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
3-[2-[3-[methyl-(2-phenylacetyl)amino]phenyl]ethyl]benzoic acid
CID 57069223
3-(3-hydroxypentyl)benzoic acid
CID 174536442

Frequently Asked Questions

What is the IUPAC name of 3-[2-[acetyl(dimethylamino)amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[acetyl(dimethylamino)amino]ethyl]benzoic acid (CID 174465820) is 3-[2-[acetyl(dimethylamino)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[acetyl(dimethylamino)amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[acetyl(dimethylamino)amino]ethyl]benzoic acid is CC(=O)N(CCc1cccc(C(=O)O)c1)N(C)C.
What is the InChIKey of 3-[2-[acetyl(dimethylamino)amino]ethyl]benzoic acid?
The InChIKey is YYVPKRUYMUWWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10(16)15(14(2)3)8-7-11-5-4-6-12(9-11)13(17)18/h4-6,9H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 3-[2-[acetyl(dimethylamino)amino]ethyl]benzoic acid?
3-[2-[acetyl(dimethylamino)amino]ethyl]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[acetyl(dimethylamino)amino]ethyl]benzoic acid is sourced from PubChem (CID 174465820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).