[2-(butylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate

C19H21NO4 — CID 2645186

IUPAC[2-(butylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
SMILESCCCCNC(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C19H21NO4/c1-2-3-12-20-18(22)13-24-19(23)16-6-4-14(5-7-16)15-8-10-17(21)11-9-15/h4-11,21H,2-3,12-13H2,1H3,(H,20,22)
InChIKeyHBFDXJCIHHXHGQ-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.13
Rot. Bonds7

About [2-(butylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate

[2-(butylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate (PubChem CID 2645186) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
PubChem CID2645186
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name[2-(butylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
SMILESCCCCNC(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C19H21NO4/c1-2-3-12-20-18(22)13-24-19(23)16-6-4-14(5-7-16)15-8-10-17(21)11-9-15/h4-11,21H,2-3,12-13H2,1H3,(H,20,22)
InChIKeyHBFDXJCIHHXHGQ-UHFFFAOYSA-N
XLogP3.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(butylcarbamoylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 26728415
[2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 40550481
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2647035
[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2371049
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133512
[2-(butylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
CID 30810938
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 4-methylbenzoate
CID 9018198
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133669
[2-(butylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
CID 61485782
[2-(2-methoxyethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2520547
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
[2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2416355

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate (CID 2645186) is [2-(butylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate is CCCCNC(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate?
The InChIKey is HBFDXJCIHHXHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-2-3-12-20-18(22)13-24-19(23)16-6-4-14(5-7-16)15-8-10-17(21)11-9-15/h4-11,21H,2-3,12-13H2,1H3,(H,20,22).
What are the key properties of [2-(butylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate?
[2-(butylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate has a molecular weight of 327.38 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate is sourced from PubChem (CID 2645186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).