[2-(methylamino)-2-oxoethyl] 4-(2-naphthalen-1-ylethynyl)piperidine-1-carboxylate

C21H22N2O3 — CID 69443676

IUPAC[2-(methylamino)-2-oxoethyl] 4-(2-naphthalen-1-ylethynyl)piperidine-1-carboxylate
SMILESCNC(=O)COC(=O)N1CCC(C#Cc2cccc3ccccc23)CC1
InChIInChI=1S/C21H22N2O3/c1-22-20(24)15-26-21(25)23-13-11-16(12-14-23)9-10-18-7-4-6-17-5-2-3-8-19(17)18/h2-8,16H,11-15H2,1H3,(H,22,24)
InChIKeyKJZBGDIOODKOMS-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.79
Rot. Bonds2

About [2-(methylamino)-2-oxoethyl] 4-(2-naphthalen-1-ylethynyl)piperidine-1-carboxylate

[2-(methylamino)-2-oxoethyl] 4-(2-naphthalen-1-ylethynyl)piperidine-1-carboxylate (PubChem CID 69443676) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 4-(2-naphthalen-1-ylethynyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 4-(2-naphthalen-1-ylethynyl)piperidine-1-carboxylate
PubChem CID69443676
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name[2-(methylamino)-2-oxoethyl] 4-(2-naphthalen-1-ylethynyl)piperidine-1-carboxylate
SMILESCNC(=O)COC(=O)N1CCC(C#Cc2cccc3ccccc23)CC1
InChIInChI=1S/C21H22N2O3/c1-22-20(24)15-26-21(25)23-13-11-16(12-14-23)9-10-18-7-4-6-17-5-2-3-8-19(17)18/h2-8,16H,11-15H2,1H3,(H,22,24)
InChIKeyKJZBGDIOODKOMS-UHFFFAOYSA-N
XLogP2.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-naphthalen-1-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 24770902
1-[1-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethynyl]naphthalen-1-yl]ethyl]piperidine-4-carboxylic acid
CID 163259652
4-[2-(methylamino)-2-oxoethoxy]carbonylpiperazine-1-carboxylic acid
CID 69366901
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046
(2-ethoxy-2-oxoethyl) 3-(naphthalen-1-yloxymethyl)pyrrolidine-1-carboxylate
CID 67416268
[2-(methylamino)-2-oxoethyl] 4-[2-(2-chlorophenyl)ethyl]piperazine-1-carboxylate
CID 174508294
methyl 4-(naphthalene-1-carbonylamino)piperidine-1-carboxylate
CID 108561371
[2-(methylamino)-2-oxoethyl] N-[(1-isoquinolin-1-ylpiperidin-4-yl)methyl]carbamate;hydrochloride
CID 140515620
ethyl 4-[methyl(naphthalen-1-ylcarbamothioyl)amino]piperidine-1-carboxylate
CID 10571278
[2-(methylamino)-2-oxoethyl] 4-[5-(2,5-dichlorophenyl)pent-4-ynyl]piperazine-1-carboxylate
CID 68997213
9H-fluoren-9-ylmethyl 4-cyanopiperidine-1-carboxylate
CID 2757965
[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 8695507

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 4-(2-naphthalen-1-ylethynyl)piperidine-1-carboxylate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 4-(2-naphthalen-1-ylethynyl)piperidine-1-carboxylate (CID 69443676) is [2-(methylamino)-2-oxoethyl] 4-(2-naphthalen-1-ylethynyl)piperidine-1-carboxylate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 4-(2-naphthalen-1-ylethynyl)piperidine-1-carboxylate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 4-(2-naphthalen-1-ylethynyl)piperidine-1-carboxylate is CNC(=O)COC(=O)N1CCC(C#Cc2cccc3ccccc23)CC1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 4-(2-naphthalen-1-ylethynyl)piperidine-1-carboxylate?
The InChIKey is KJZBGDIOODKOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-22-20(24)15-26-21(25)23-13-11-16(12-14-23)9-10-18-7-4-6-17-5-2-3-8-19(17)18/h2-8,16H,11-15H2,1H3,(H,22,24).
What are the key properties of [2-(methylamino)-2-oxoethyl] 4-(2-naphthalen-1-ylethynyl)piperidine-1-carboxylate?
[2-(methylamino)-2-oxoethyl] 4-(2-naphthalen-1-ylethynyl)piperidine-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 4-(2-naphthalen-1-ylethynyl)piperidine-1-carboxylate is sourced from PubChem (CID 69443676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).