2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid

C13H17NO4 — CID 55176727

IUPAC2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid
SMILESCCOCC(=O)Nc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C13H17NO4/c1-4-18-7-11(15)14-12-9(3)5-8(2)6-10(12)13(16)17/h5-6H,4,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyRWLVYBVNXNZHGH-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.98
Rot. Bonds5

About 2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid

2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid (PubChem CID 55176727) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid
PubChem CID55176727
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid
SMILESCCOCC(=O)Nc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C13H17NO4/c1-4-18-7-11(15)14-12-9(3)5-8(2)6-10(12)13(16)17/h5-6H,4,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyRWLVYBVNXNZHGH-UHFFFAOYSA-N
XLogP1.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-ethoxypropan-2-ylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 63112547
2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112385
3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid
CID 63112138
2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid
CID 55176919
3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid
CID 63112633
5-[(2-ethoxyacetyl)amino]-2,4-dimethylbenzene-1,3-dicarboxylic acid
CID 22301249
4-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzenesulfonyl chloride
CID 43097969
3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 2757215
2-ethoxy-N-(2-fluoro-6-methylphenyl)acetamide
CID 115909342
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112474
3,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]benzoic acid
CID 66475891
3,5-dimethyl-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid
CID 65156897

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid?
The IUPAC name of 2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid (CID 55176727) is 2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid is CCOCC(=O)Nc1c(C)cc(C)cc1C(=O)O.
What is the InChIKey of 2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid?
The InChIKey is RWLVYBVNXNZHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-18-7-11(15)14-12-9(3)5-8(2)6-10(12)13(16)17/h5-6H,4,7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid?
2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 55176727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).