4-[1-(cyclohexylamino)-1-oxopropan-2-yl]oxybenzoic acid

C16H21NO4 — CID 43084651

IUPAC4-[1-(cyclohexylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCC(Oc1ccc(C(=O)O)cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C16H21NO4/c1-11(15(18)17-13-5-3-2-4-6-13)21-14-9-7-12(8-10-14)16(19)20/h7-11,13H,2-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyILBAKQIRPPEESU-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.60
Rot. Bonds5

About 4-[1-(cyclohexylamino)-1-oxopropan-2-yl]oxybenzoic acid

4-[1-(cyclohexylamino)-1-oxopropan-2-yl]oxybenzoic acid (PubChem CID 43084651) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[1-(cyclohexylamino)-1-oxopropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[1-(cyclohexylamino)-1-oxopropan-2-yl]oxybenzoic acid
PubChem CID43084651
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[1-(cyclohexylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCC(Oc1ccc(C(=O)O)cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C16H21NO4/c1-11(15(18)17-13-5-3-2-4-6-13)21-14-9-7-12(8-10-14)16(19)20/h7-11,13H,2-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyILBAKQIRPPEESU-UHFFFAOYSA-N
XLogP2.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[1-(cyclohexylamino)-1-oxopropan-2-yl]oxybenzoate
CID 17462378
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N-cyclooctyl-2-(4-fluorophenoxy)propanamide
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CID 4817669
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(2S)-N-cycloheptyl-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]propanamide
CID 9291791
(2S)-N-cyclohexyl-2-(4-sulfamoylphenoxy)propanamide
CID 93480667
2-chloro-5-[1-(cyclopentylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 106500745
(2R)-N-cyclohexyl-2-(4-sulfamoylphenoxy)propanamide
CID 93480668
4-[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]oxybenzamide
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N-cyclopentyl-2-(4-methylsulfonylphenoxy)propanamide
CID 51174549

Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclohexylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The IUPAC name of 4-[1-(cyclohexylamino)-1-oxopropan-2-yl]oxybenzoic acid (CID 43084651) is 4-[1-(cyclohexylamino)-1-oxopropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-[1-(cyclohexylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The canonical SMILES for 4-[1-(cyclohexylamino)-1-oxopropan-2-yl]oxybenzoic acid is CC(Oc1ccc(C(=O)O)cc1)C(=O)NC1CCCCC1.
What is the InChIKey of 4-[1-(cyclohexylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The InChIKey is ILBAKQIRPPEESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(15(18)17-13-5-3-2-4-6-13)21-14-9-7-12(8-10-14)16(19)20/h7-11,13H,2-6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[1-(cyclohexylamino)-1-oxopropan-2-yl]oxybenzoic acid?
4-[1-(cyclohexylamino)-1-oxopropan-2-yl]oxybenzoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclohexylamino)-1-oxopropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 43084651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).