2-methyl-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid

C15H21NO4 — CID 107671138

IUPAC2-methyl-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
SMILESCCC(CC)NC(=O)COc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C15H21NO4/c1-4-11(5-2)16-14(17)9-20-12-6-7-13(15(18)19)10(3)8-12/h6-8,11H,4-5,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyGAPGOYFELALFKE-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.38
Rot. Bonds7

About 2-methyl-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid

2-methyl-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid (PubChem CID 107671138) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-methyl-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
PubChem CID107671138
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-methyl-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
SMILESCCC(CC)NC(=O)COc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C15H21NO4/c1-4-11(5-2)16-14(17)9-20-12-6-7-13(15(18)19)10(3)8-12/h6-8,11H,4-5,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyGAPGOYFELALFKE-UHFFFAOYSA-N
XLogP2.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid
CID 107671260
4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 45311911
2-naphthalen-2-yloxy-N-pentan-3-ylacetamide
CID 24951700
2-(4-acetylphenoxy)-N-pentan-3-ylacetamide
CID 60625311
2-(4-methoxyphenoxy)-N-pentan-3-ylacetamide
CID 877838
2-(4-bromo-3-methylphenoxy)-N-butan-2-ylacetamide
CID 2949556
2-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 82826951
2-[4-(1-hydroxyethyl)phenoxy]-N-pentan-3-ylacetamide
CID 61489740
2-(3-acetylphenoxy)-N-pentan-3-ylacetamide
CID 60626470
2-methyl-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethoxy]benzoic acid
CID 107671035
2-[4-(methylaminomethyl)phenoxy]-N-pentan-3-ylacetamide
CID 61486986
2-[3-(aminomethyl)phenoxy]-N-pentan-3-ylacetamide
CID 55031831

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid?
The IUPAC name of 2-methyl-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid (CID 107671138) is 2-methyl-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid.
What is the SMILES notation for 2-methyl-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid?
The canonical SMILES for 2-methyl-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid is CCC(CC)NC(=O)COc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 2-methyl-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid?
The InChIKey is GAPGOYFELALFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-11(5-2)16-14(17)9-20-12-6-7-13(15(18)19)10(3)8-12/h6-8,11H,4-5,9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid?
2-methyl-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.38, 7 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-(pentan-3-ylamino)ethoxy]benzoic acid is sourced from PubChem (CID 107671138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).