2-[3-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid

C16H23NO4 — CID 61398251

IUPAC2-[3-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid
SMILESCCCCCNC(=O)C(C)Oc1cccc(CC(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-3-4-5-9-17-16(20)12(2)21-14-8-6-7-13(10-14)11-15(18)19/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyZDQACYXXMGDMKU-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.39
Rot. Bonds9

About 2-[3-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid

2-[3-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid (PubChem CID 61398251) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[3-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid
PubChem CID61398251
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[3-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid
SMILESCCCCCNC(=O)C(C)Oc1cccc(CC(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-3-4-5-9-17-16(20)12(2)21-14-8-6-7-13(10-14)11-15(18)19/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyZDQACYXXMGDMKU-UHFFFAOYSA-N
XLogP2.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.39
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-[3-(methylaminomethyl)phenoxy]-N-pentylpropanamide
CID 43278248
N-hexyl-2-(3-methoxyphenoxy)propanamide
CID 19203844
2-[2-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid
CID 80722346
2-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid
CID 61398270
(2S)-2-phenoxy-N-[9-[[(2S)-2-phenoxypropanoyl]amino]nonyl]propanamide
CID 28839964
2-[3-[1-(dimethylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid
CID 61398210
N-butyl-2-[3-[(1S)-1-hydroxyethyl]phenoxy]propanamide
CID 55190064
2-(3-octoxyphenyl)acetic acid
CID 11975056
5-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pentanoic acid
CID 119234678
N-pentyl-2-(4-propan-2-ylphenoxy)propanamide
CID 64763482
2-[4-(2-hydroxypropyl)phenoxy]-N-pentylpropanamide
CID 115495866
(2S)-2-(3-methoxyphenoxy)-N-propylpropanamide
CID 30392232

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid?
The IUPAC name of 2-[3-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid (CID 61398251) is 2-[3-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid is CCCCCNC(=O)C(C)Oc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid?
The InChIKey is ZDQACYXXMGDMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-4-5-9-17-16(20)12(2)21-14-8-6-7-13(10-14)11-15(18)19/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 2-[3-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid?
2-[3-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid has a molecular weight of 293.36 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid is sourced from PubChem (CID 61398251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).