4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid

C16H23NO4 — CID 61379609

IUPAC4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
SMILESCCCCCNC(=O)C(C)Oc1cc(C)ccc1C(=O)O
InChIInChI=1S/C16H23NO4/c1-4-5-6-9-17-15(18)12(3)21-14-10-11(2)7-8-13(14)16(19)20/h7-8,10,12H,4-6,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyJIGMVHURNKNDFM-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.77
Rot. Bonds8

About 4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid

4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid (PubChem CID 61379609) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
PubChem CID61379609
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
SMILESCCCCCNC(=O)C(C)Oc1cc(C)ccc1C(=O)O
InChIInChI=1S/C16H23NO4/c1-4-5-6-9-17-15(18)12(3)21-14-10-11(2)7-8-13(14)16(19)20/h7-8,10,12H,4-6,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyJIGMVHURNKNDFM-UHFFFAOYSA-N
XLogP2.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
CID 43113670
2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide
CID 4945104
2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-pentylpropanamide
CID 63367218
3-methyl-4-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
CID 107673696
2-[2-(aminomethyl)-4-methylphenoxy]-N-butylpropanamide
CID 63322427
5-methyl-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 45301849
2-[2-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid
CID 80722346
2-(2,4-dichlorophenoxy)-N-dodecylpropanamide
CID 4582803
2-[1-(cyclopentylamino)-1-oxopropan-2-yl]oxy-4-methylbenzoic acid
CID 60651700
2-(2-acetyl-5-methylphenoxy)-N-(2-methoxyethyl)propanamide
CID 63651716
2-(2,4-dichlorophenoxy)-N-nonylpropanamide
CID 4130170
4-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 107014376

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid?
The IUPAC name of 4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid (CID 61379609) is 4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid?
The canonical SMILES for 4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid is CCCCCNC(=O)C(C)Oc1cc(C)ccc1C(=O)O.
What is the InChIKey of 4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid?
The InChIKey is JIGMVHURNKNDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-5-6-9-17-15(18)12(3)21-14-10-11(2)7-8-13(14)16(19)20/h7-8,10,12H,4-6,9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid?
4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid is sourced from PubChem (CID 61379609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).