[2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate

C14H19NO4 — CID 2578092

IUPAC[2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCCCCNC(=O)COC(=O)c1cccc(C)c1O
InChIInChI=1S/C14H19NO4/c1-3-4-8-15-12(16)9-19-14(18)11-7-5-6-10(2)13(11)17/h5-7,17H,3-4,8-9H2,1-2H3,(H,15,16)
InChIKeyRBSFDJNVELJJJQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.77
Rot. Bonds6

About [2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate

[2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 2578092) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
PubChem CID2578092
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name[2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCCCCNC(=O)COC(=O)c1cccc(C)c1O
InChIInChI=1S/C14H19NO4/c1-3-4-8-15-12(16)9-19-14(18)11-7-5-6-10(2)13(11)17/h5-7,17H,3-4,8-9H2,1-2H3,(H,15,16)
InChIKeyRBSFDJNVELJJJQ-UHFFFAOYSA-N
XLogP1.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.77
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-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2407873
[2-(butylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558712
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate
CID 2578061
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2652348
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-hydroxy-3-methylbenzoate
CID 24671488
[2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553014
[2-(4-methylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578244
[2-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7740464
[2-(2-ethylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840630
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-hydroxy-3-methylbenzoate
CID 8938024
(2-benzamido-2-oxoethyl) 2-hydroxy-3-methylbenzoate
CID 7416144
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 18201311

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate (CID 2578092) is [2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate is CCCCNC(=O)COC(=O)c1cccc(C)c1O.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is RBSFDJNVELJJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-4-8-15-12(16)9-19-14(18)11-7-5-6-10(2)13(11)17/h5-7,17H,3-4,8-9H2,1-2H3,(H,15,16).
What are the key properties of [2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
[2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 265.31 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 2578092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).