2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid

C13H16N2O4 — CID 112568591

IUPAC2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid
SMILESCC(=O)NCCNC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C13H16N2O4/c1-9(16)14-6-7-15-12(17)8-10-4-2-3-5-11(10)13(18)19/h2-5H,6-8H2,1H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyWZTVAUPHQAZLNZ-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.18
Rot. Bonds6

About 2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid

2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid (PubChem CID 112568591) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid
PubChem CID112568591
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid
SMILESCC(=O)NCCNC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C13H16N2O4/c1-9(16)14-6-7-15-12(17)8-10-4-2-3-5-11(10)13(18)19/h2-5H,6-8H2,1H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyWZTVAUPHQAZLNZ-UHFFFAOYSA-N
XLogP0.18
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(2-acetamidoethylamino)-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-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid
CID 115923776
2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid
CID 104601328
2-[2-(octylamino)-2-oxoethyl]benzoic acid
CID 104601721
2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
CID 113431488
2-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid
CID 113354272
2-[2-[2-(cyclopropanecarbonylamino)ethylamino]-2-oxoethyl]benzoic acid
CID 115923610
2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid
CID 113431497
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
2-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]benzoic acid
CID 113431494
2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid
CID 104601719
2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid
CID 115923567

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid (CID 112568591) is 2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid is CC(=O)NCCNC(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid?
The InChIKey is WZTVAUPHQAZLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9(16)14-6-7-15-12(17)8-10-4-2-3-5-11(10)13(18)19/h2-5H,6-8H2,1H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid?
2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 112568591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).