2-methyl-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethoxy]benzoic acid

C13H13N3O5 — CID 107671035

IUPAC2-methyl-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethoxy]benzoic acid
SMILESCc1nnc(NC(=O)COc2ccc(C(=O)O)c(C)c2)o1
InChIInChI=1S/C13H13N3O5/c1-7-5-9(3-4-10(7)12(18)19)20-6-11(17)14-13-16-15-8(2)21-13/h3-5H,6H2,1-2H3,(H,18,19)(H,14,16,17)
InChIKeyDPUCZWNVGHSRSV-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.40
Rot. Bonds5

About 2-methyl-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethoxy]benzoic acid

2-methyl-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethoxy]benzoic acid (PubChem CID 107671035) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-methyl-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethoxy]benzoic acid
PubChem CID107671035
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-methyl-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethoxy]benzoic acid
SMILESCc1nnc(NC(=O)COc2ccc(C(=O)O)c(C)c2)o1
InChIInChI=1S/C13H13N3O5/c1-7-5-9(3-4-10(7)12(18)19)20-6-11(17)14-13-16-15-8(2)21-13/h3-5H,6H2,1-2H3,(H,18,19)(H,14,16,17)
InChIKeyDPUCZWNVGHSRSV-UHFFFAOYSA-N
XLogP1.40
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(aminomethyl)phenoxy]-N-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide
CID 106484956
2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid
CID 107671260
2-methyl-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 107671138
N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(4-methylphenoxy)acetamide
CID 43975792
2-(4-chlorophenoxy)-N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 43976699
N-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylphenoxy)acetamide
CID 90603131
4-carboxy-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenolate
CID 54716594
2-methyl-4-(oxan-4-ylmethoxy)benzoic acid
CID 81282466
3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid
CID 40910613
4-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]benzoic acid
CID 100977124
N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-(4-methylphenoxy)acetamide
CID 43978155
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-(4-methoxyphenoxy)acetate
CID 7846670

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethoxy]benzoic acid?
The IUPAC name of 2-methyl-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethoxy]benzoic acid (CID 107671035) is 2-methyl-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 2-methyl-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 2-methyl-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethoxy]benzoic acid is Cc1nnc(NC(=O)COc2ccc(C(=O)O)c(C)c2)o1.
What is the InChIKey of 2-methyl-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethoxy]benzoic acid?
The InChIKey is DPUCZWNVGHSRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-7-5-9(3-4-10(7)12(18)19)20-6-11(17)14-13-16-15-8(2)21-13/h3-5H,6H2,1-2H3,(H,18,19)(H,14,16,17).
What are the key properties of 2-methyl-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethoxy]benzoic acid?
2-methyl-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethoxy]benzoic acid has a molecular weight of 291.26 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 107671035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).