2-[2-[methyl(oxane-4-carbonyl)amino]ethyl]benzoic acid

C16H21NO4 — CID 104546867

IUPAC2-[2-[methyl(oxane-4-carbonyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)C(=O)C1CCOCC1
InChIInChI=1S/C16H21NO4/c1-17(15(18)13-7-10-21-11-8-13)9-6-12-4-2-3-5-14(12)16(19)20/h2-5,13H,6-11H2,1H3,(H,19,20)
InChIKeyWMCGXALZEKPHST-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.81
Rot. Bonds5

About 2-[2-[methyl(oxane-4-carbonyl)amino]ethyl]benzoic acid

2-[2-[methyl(oxane-4-carbonyl)amino]ethyl]benzoic acid (PubChem CID 104546867) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[2-[methyl(oxane-4-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl(oxane-4-carbonyl)amino]ethyl]benzoic acid
PubChem CID104546867
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[2-[methyl(oxane-4-carbonyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)C(=O)C1CCOCC1
InChIInChI=1S/C16H21NO4/c1-17(15(18)13-7-10-21-11-8-13)9-6-12-4-2-3-5-14(12)16(19)20/h2-5,13H,6-11H2,1H3,(H,19,20)
InChIKeyWMCGXALZEKPHST-UHFFFAOYSA-N
XLogP1.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-[methyl(oxane-4-carbonyl)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

2-[2-[methyl-(5-methyloxolane-2-carbonyl)amino]ethyl]benzoic acid
CID 104547047
2-[2-[methyl(morpholine-2-carbonyl)amino]ethyl]benzoic acid
CID 104548311
2-[2-[2,3-dihydro-1,4-dioxine-5-carbonyl(methyl)amino]ethyl]benzoic acid
CID 104546951
2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid
CID 104548603
N-methyl-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide
CID 110690019
2-[2-[cyclopropylsulfonyl(methyl)amino]ethyl]benzoic acid
CID 104547116
2-[2-[[2-(cyclopropylamino)acetyl]-methylamino]ethyl]benzoic acid
CID 104548350
2-[2-[methyl(oxolan-3-yl)amino]-2-oxoethyl]benzoic acid
CID 104601736
2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid
CID 104548746
2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid
CID 104548757
2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(oxane-4-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[methyl(oxane-4-carbonyl)amino]ethyl]benzoic acid (CID 104546867) is 2-[2-[methyl(oxane-4-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[methyl(oxane-4-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[methyl(oxane-4-carbonyl)amino]ethyl]benzoic acid is CN(CCc1ccccc1C(=O)O)C(=O)C1CCOCC1.
What is the InChIKey of 2-[2-[methyl(oxane-4-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is WMCGXALZEKPHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-17(15(18)13-7-10-21-11-8-13)9-6-12-4-2-3-5-14(12)16(19)20/h2-5,13H,6-11H2,1H3,(H,19,20).
What are the key properties of 2-[2-[methyl(oxane-4-carbonyl)amino]ethyl]benzoic acid?
2-[2-[methyl(oxane-4-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(oxane-4-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104546867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).