[2-(butylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate

C17H19NO4 — CID 2558712

IUPAC[2-(butylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
SMILESCCCCNC(=O)COC(=O)c1ccc2ccccc2c1O
InChIInChI=1S/C17H19NO4/c1-2-3-10-18-15(19)11-22-17(21)14-9-8-12-6-4-5-7-13(12)16(14)20/h4-9,20H,2-3,10-11H2,1H3,(H,18,19)
InChIKeyJZNQZIMROBGKRU-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.62
Rot. Bonds6

About [2-(butylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate

[2-(butylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate (PubChem CID 2558712) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
PubChem CID2558712
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name[2-(butylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
SMILESCCCCNC(=O)COC(=O)c1ccc2ccccc2c1O
InChIInChI=1S/C17H19NO4/c1-2-3-10-18-15(19)11-22-17(21)14-9-8-12-6-4-5-7-13(12)16(14)20/h4-9,20H,2-3,10-11H2,1H3,(H,18,19)
InChIKeyJZNQZIMROBGKRU-UHFFFAOYSA-N
XLogP2.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.62
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-(3-methylbutylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558714
[2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553014
[2-oxo-2-(pentan-2-ylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate
CID 18081778
[2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578092
tetradecyl 1-hydroxynaphthalene-2-carboxylate
CID 141232785
octadecyl 1-hydroxynaphthalene-2-carboxylate
CID 141232786
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7468253
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558637
(3,3-dimethyl-2-oxobutyl) 1-hydroxynaphthalene-2-carboxylate
CID 958586
[2-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7740464
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558836
[2-(butylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508158

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate (CID 2558712) is [2-(butylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate is CCCCNC(=O)COC(=O)c1ccc2ccccc2c1O.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
The InChIKey is JZNQZIMROBGKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-2-3-10-18-15(19)11-22-17(21)14-9-8-12-6-4-5-7-13(12)16(14)20/h4-9,20H,2-3,10-11H2,1H3,(H,18,19).
What are the key properties of [2-(butylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
[2-(butylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.62, 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] 1-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 2558712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).