2-methyl-4-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid

C16H23NO4 — CID 107671321

IUPAC2-methyl-4-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCc1cc(OC(C)C(=O)NCCC(C)C)ccc1C(=O)O
InChIInChI=1S/C16H23NO4/c1-10(2)7-8-17-15(18)12(4)21-13-5-6-14(16(19)20)11(3)9-13/h5-6,9-10,12H,7-8H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyATDWQLUZJLWFDG-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.62
Rot. Bonds7

About 2-methyl-4-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid

2-methyl-4-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid (PubChem CID 107671321) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-methyl-4-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-methyl-4-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid
PubChem CID107671321
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-methyl-4-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCc1cc(OC(C)C(=O)NCCC(C)C)ccc1C(=O)O
InChIInChI=1S/C16H23NO4/c1-10(2)7-8-17-15(18)12(4)21-13-5-6-14(16(19)20)11(3)9-13/h5-6,9-10,12H,7-8H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyATDWQLUZJLWFDG-UHFFFAOYSA-N
XLogP2.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 107675560
2-methyl-4-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid
CID 107671023
2-(4-methoxyphenoxy)-N-(3-methylbutyl)propanamide
CID 21173373
2-(3,4-dichlorophenoxy)-N-(3-methylbutyl)propanamide
CID 134038130
N-(3-methylbutyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 133235714
N-(3-methylbutyl)-2-[(1-oxo-2,3-dihydroinden-5-yl)oxy]propanamide
CID 104982164
N-(3-methylbutyl)-2-[4-(2-oxopropyl)phenoxy]propanamide
CID 115495359
4-(3-hydroxybutan-2-yloxy)-2-methylbenzoic acid
CID 107671156
(2R)-2-(3,4-dimethylphenoxy)-N-(3-propan-2-yloxypropyl)propanamide
CID 9180877
3-bromo-2-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 61391816
2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-(3-methylbutyl)propanamide
CID 107718959
2-[(6-bromo-3-pyridinyl)oxy]-N-(3-methylbutyl)propanamide
CID 107396677

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The IUPAC name of 2-methyl-4-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid (CID 107671321) is 2-methyl-4-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-methyl-4-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The canonical SMILES for 2-methyl-4-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid is Cc1cc(OC(C)C(=O)NCCC(C)C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The InChIKey is ATDWQLUZJLWFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-10(2)7-8-17-15(18)12(4)21-13-5-6-14(16(19)20)11(3)9-13/h5-6,9-10,12H,7-8H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-4-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid?
2-methyl-4-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 107671321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).