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

C15H21NO4 — CID 43113670

IUPAC2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
SMILESCCCCCNC(=O)C(C)Oc1ccccc1C(=O)O
InChIInChI=1S/C15H21NO4/c1-3-4-7-10-16-14(17)11(2)20-13-9-6-5-8-12(13)15(18)19/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyZWAYIWWNIABWKK-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.46
Rot. Bonds8

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

2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid (PubChem CID 43113670) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
PubChem CID43113670
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
SMILESCCCCCNC(=O)C(C)Oc1ccccc1C(=O)O
InChIInChI=1S/C15H21NO4/c1-3-4-7-10-16-14(17)11(2)20-13-9-6-5-8-12(13)15(18)19/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyZWAYIWWNIABWKK-UHFFFAOYSA-N
XLogP2.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.46
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-[2-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid
CID 80722346
4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
CID 61379609
(2R)-N-butyl-2-(2-methoxyphenoxy)propanamide
CID 40745436
N-butyl-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propanamide
CID 63364873
2-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628
3-methyl-4-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
CID 107673696
5-amino-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzamide
CID 106956230
2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide
CID 114318420
(2S)-2-phenoxy-N-[9-[[(2S)-2-phenoxypropanoyl]amino]nonyl]propanamide
CID 28839964
2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43084667
2-tetradecan-5-yloxybenzoic acid
CID 54162173
(2S)-2-(2-ethylphenoxy)-N-(3-phenylpropyl)propanamide
CID 92685651

Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid?
The IUPAC name of 2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid (CID 43113670) is 2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid?
The canonical SMILES for 2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid is CCCCCNC(=O)C(C)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid?
The InChIKey is ZWAYIWWNIABWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-4-7-10-16-14(17)11(2)20-13-9-6-5-8-12(13)15(18)19/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid?
2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid is sourced from PubChem (CID 43113670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).