[2-(3-methylbutylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate

C18H21NO4 — CID 2558714

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
SMILESCC(C)CCNC(=O)COC(=O)c1ccc2ccccc2c1O
InChIInChI=1S/C18H21NO4/c1-12(2)9-10-19-16(20)11-23-18(22)15-8-7-13-5-3-4-6-14(13)17(15)21/h3-8,12,21H,9-11H2,1-2H3,(H,19,20)
InChIKeyIMDRFINGMLYBPG-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.86
Rot. Bonds6

About [2-(3-methylbutylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate

[2-(3-methylbutylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate (PubChem CID 2558714) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
PubChem CID2558714
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
SMILESCC(C)CCNC(=O)COC(=O)c1ccc2ccccc2c1O
InChIInChI=1S/C18H21NO4/c1-12(2)9-10-19-16(20)11-23-18(22)15-8-7-13-5-3-4-6-14(13)17(15)21/h3-8,12,21H,9-11H2,1-2H3,(H,19,20)
InChIKeyIMDRFINGMLYBPG-UHFFFAOYSA-N
XLogP2.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(3-methylbutylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(butylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558712
[2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxybenzoate
CID 2629654
[2-oxo-2-(pentan-2-ylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate
CID 18081778
[2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611578
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7468253
[2-(3-methylbutylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2573495
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558637
[2-(3-methylbutylamino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2528100
(3,3-dimethyl-2-oxobutyl) 1-hydroxynaphthalene-2-carboxylate
CID 958586
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558836
[2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149206
[2-(3-methylbutylamino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 42470089

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate (CID 2558714) is [2-(3-methylbutylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate is CC(C)CCNC(=O)COC(=O)c1ccc2ccccc2c1O.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
The InChIKey is IMDRFINGMLYBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-12(2)9-10-19-16(20)11-23-18(22)15-8-7-13-5-3-4-6-14(13)17(15)21/h3-8,12,21H,9-11H2,1-2H3,(H,19,20).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
[2-(3-methylbutylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 2558714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).