3,5-dimethyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid

C15H21NO4 — CID 43117984

IUPAC3,5-dimethyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OC(C)C(=O)NC(C)C
InChIInChI=1S/C15H21NO4/c1-8(2)16-14(17)11(5)20-13-9(3)6-12(15(18)19)7-10(13)4/h6-8,11H,1-5H3,(H,16,17)(H,18,19)
InChIKeyXRXUTLWBXHFVLK-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.29
Rot. Bonds5

About 3,5-dimethyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid

3,5-dimethyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid (PubChem CID 43117984) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3,5-dimethyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid
PubChem CID43117984
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3,5-dimethyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OC(C)C(=O)NC(C)C
InChIInChI=1S/C15H21NO4/c1-8(2)16-14(17)11(5)20-13-9(3)6-12(15(18)19)7-10(13)4/h6-8,11H,1-5H3,(H,16,17)(H,18,19)
InChIKeyXRXUTLWBXHFVLK-UHFFFAOYSA-N
XLogP2.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dimethyl-6-sulfamoylphenoxy)-N-propan-2-ylpropanamide
CID 82917914
2-(2-formyl-6-methylphenoxy)-N-propan-2-ylpropanamide
CID 112611177
2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]-N-propan-2-ylpropanamide
CID 115961088
4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
CID 139991127
2-(3-amino-4-methylphenoxy)-N-propan-2-ylpropanamide
CID 114252443
2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide
CID 4961209
2-methyl-3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid
CID 82826497
methyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)propanoate
CID 65472479
2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]-N-propan-2-ylpropanamide
CID 107741750
3,5-dibromo-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 107738460
(2R)-2-(4-benzoylphenoxy)-N-propan-2-ylpropanamide
CID 40747363
(2R)-2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]propanoic acid
CID 97234306

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid?
The IUPAC name of 3,5-dimethyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid (CID 43117984) is 3,5-dimethyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3,5-dimethyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid?
The canonical SMILES for 3,5-dimethyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid is Cc1cc(C(=O)O)cc(C)c1OC(C)C(=O)NC(C)C.
What is the InChIKey of 3,5-dimethyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid?
The InChIKey is XRXUTLWBXHFVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-8(2)16-14(17)11(5)20-13-9(3)6-12(15(18)19)7-10(13)4/h6-8,11H,1-5H3,(H,16,17)(H,18,19).
What are the key properties of 3,5-dimethyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid?
3,5-dimethyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid is sourced from PubChem (CID 43117984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).