2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid

C13H17NO4 — CID 107671260

IUPAC2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid
SMILESCCCNC(=O)COc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C13H17NO4/c1-3-6-14-12(15)8-18-10-4-5-11(13(16)17)9(2)7-10/h4-5,7H,3,6,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNIVCGRMKDYTOLV-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.60
Rot. Bonds6

About 2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid

2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid (PubChem CID 107671260) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid
PubChem CID107671260
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid
SMILESCCCNC(=O)COc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C13H17NO4/c1-3-6-14-12(15)8-18-10-4-5-11(13(16)17)9(2)7-10/h4-5,7H,3,6,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNIVCGRMKDYTOLV-UHFFFAOYSA-N
XLogP1.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(butylamino)-2-oxoethoxy]-2-methylbenzoic acid
CID 82165953
2-methyl-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 107671138
2-(3,4-dimethylphenoxy)-N-[8-[[2-(3,4-dimethylphenoxy)acetyl]amino]octyl]acetamide
CID 17233359
2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylacetamide
CID 8648040
4-[2-(ethylamino)-2-oxoethoxy]-2-fluorobenzoic acid
CID 107675462
4-[2-(butylamino)-2-oxoethoxy]benzoic acid
CID 22645381
methyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate
CID 108572647
2-methyl-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethoxy]benzoic acid
CID 107671035
2-(3,4-dimethylphenoxy)-N-(3-methylbutyl)acetamide
CID 21368057
N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenoxy)acetamide
CID 19165327
4-[(1-hydroxycyclopentyl)methoxy]-2-methylbenzoic acid
CID 107671203
2-(3-iodophenoxy)-N-propylacetamide
CID 60626728

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid?
The IUPAC name of 2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid (CID 107671260) is 2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid.
What is the SMILES notation for 2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid?
The canonical SMILES for 2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid is CCCNC(=O)COc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid?
The InChIKey is NIVCGRMKDYTOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-6-14-12(15)8-18-10-4-5-11(13(16)17)9(2)7-10/h4-5,7H,3,6,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid?
2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid is sourced from PubChem (CID 107671260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).