4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid

C13H17NO4 — CID 107673535

IUPAC4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid
SMILESCCNC(=O)C(C)Oc1ccc(C(=O)O)cc1C
InChIInChI=1S/C13H17NO4/c1-4-14-12(15)9(3)18-11-6-5-10(13(16)17)7-8(11)2/h5-7,9H,4H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyHGAUAQBXIHWOIA-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.60
Rot. Bonds5

About 4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid

4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid (PubChem CID 107673535) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid
PubChem CID107673535
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid
SMILESCCNC(=O)C(C)Oc1ccc(C(=O)O)cc1C
InChIInChI=1S/C13H17NO4/c1-4-14-12(15)9(3)18-11-6-5-10(13(16)17)7-8(11)2/h5-7,9H,4H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyHGAUAQBXIHWOIA-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
CID 107673696
4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride
CID 82917549
4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid
CID 43113701
(2R)-N-ethyl-2-(2,3,5-trimethylphenoxy)propanamide
CID 28631725
(2R)-2-(2-bromo-4-methylphenoxy)-N-ethylpropanamide
CID 8643879
N-ethyl-2-(5-fluoro-2-methylphenoxy)propanamide
CID 102990501
2-(2,4-dimethylphenoxy)-N-(2,2-dimethylpropyl)propanamide
CID 18724643
4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 79726276
3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 61320366
3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 43216807
3-[1-(ethylamino)-1-oxopropan-2-yl]oxynaphthalene-2-carboxylic acid
CID 43089456
(2S)-N-[(2S)-butan-2-yl]-2-(2,4-dimethylphenoxy)propanamide
CID 9173478

Frequently Asked Questions

What is the IUPAC name of 4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid?
The IUPAC name of 4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid (CID 107673535) is 4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid.
What is the SMILES notation for 4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid?
The canonical SMILES for 4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid is CCNC(=O)C(C)Oc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid?
The InChIKey is HGAUAQBXIHWOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-14-12(15)9(3)18-11-6-5-10(13(16)17)7-8(11)2/h5-7,9H,4H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid?
4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid is sourced from PubChem (CID 107673535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).