[1-(2-acetamidoethyl)piperidin-4-yl] acetate;N-[2-(4-acetylpiperazin-1-yl)ethyl]acetamide

C21H39N5O5 — CID 90826626

IUPAC[1-(2-acetamidoethyl)piperidin-4-yl] acetate;N-[2-(4-acetylpiperazin-1-yl)ethyl]acetamide
SMILESCC(=O)NCCN1CCC(OC(C)=O)CC1.CC(=O)NCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C11H20N2O3.C10H19N3O2/c1-9(14)12-5-8-13-6-3-11(4-7-13)16-10(2)15;1-9(14)11-3-4-12-5-7-13(8-6-12)10(2)15/h11H,3-8H2,1-2H3,(H,12,14);3-8H2,1-2H3,(H,11,14)
InChIKeyZDVARMFDVJIPDE-UHFFFAOYSA-N
MW441.57 g/mol
LogP-0.56
Rot. Bonds7

About [1-(2-acetamidoethyl)piperidin-4-yl] acetate;N-[2-(4-acetylpiperazin-1-yl)ethyl]acetamide

[1-(2-acetamidoethyl)piperidin-4-yl] acetate;N-[2-(4-acetylpiperazin-1-yl)ethyl]acetamide (PubChem CID 90826626) has the molecular formula C21H39N5O5 and a molecular weight of 441.57 g/mol. Its IUPAC name is [1-(2-acetamidoethyl)piperidin-4-yl] acetate;N-[2-(4-acetylpiperazin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name[1-(2-acetamidoethyl)piperidin-4-yl] acetate;N-[2-(4-acetylpiperazin-1-yl)ethyl]acetamide
PubChem CID90826626
Molecular FormulaC21H39N5O5
Molecular Weight441.57 g/mol
Exact Mass441.30
IUPAC Name[1-(2-acetamidoethyl)piperidin-4-yl] acetate;N-[2-(4-acetylpiperazin-1-yl)ethyl]acetamide
SMILESCC(=O)NCCN1CCC(OC(C)=O)CC1.CC(=O)NCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C11H20N2O3.C10H19N3O2/c1-9(14)12-5-8-13-6-3-11(4-7-13)16-10(2)15;1-9(14)11-3-4-12-5-7-13(8-6-12)10(2)15/h11H,3-8H2,1-2H3,(H,12,14);3-8H2,1-2H3,(H,11,14)
InChIKeyZDVARMFDVJIPDE-UHFFFAOYSA-N
XLogP-0.56
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2-Acetamidoethyl)piperidin-4-yl] acetate
CID 58811218
1-(4-Piperidin-4-yloxypiperidin-1-yl)ethanone
CID 68022058
Piperidin-4-yl 4-methylpiperazine-1-carboxylate
CID 68986154
1-[4-(1-Methanidylpiperidin-1-ium-4-yl)oxypiperidin-1-yl]ethanone
CID 88553540
(1-Methylpiperidin-4-yl) piperazine-1-carboxylate
CID 127541235
ethane;2-methoxypropane;N-(3-piperidin-1-ylpropyl)formamide;propan-2-yl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate
CID 154661435
Tert-butyl 4-[(2-methylpropan-2-yl)oxy]piperidine-1-carboxylate;4-propan-2-yloxypiperidine
CID 157329417
Tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 158673486
[1-(2-Aminoethyl)piperidin-4-yl] acetate;[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-4-yl] acetate;hydrochloride
CID 160008398
Propan-2-yl acetate;propan-2-yl 4-methylpiperazine-1-carboxylate;propan-2-yl piperidine-1-carboxylate
CID 160329267
Tert-butyl 4-propan-2-yloxypiperidine-1-carboxylate;methane;4-propan-2-yloxypiperidine
CID 161932379
Tert-butyl 4-(3-piperidin-4-yloxypropyl)piperazine-1-carboxylate
CID 166066113

Frequently Asked Questions

What is the IUPAC name of [1-(2-acetamidoethyl)piperidin-4-yl] acetate;N-[2-(4-acetylpiperazin-1-yl)ethyl]acetamide?
The IUPAC name of [1-(2-acetamidoethyl)piperidin-4-yl] acetate;N-[2-(4-acetylpiperazin-1-yl)ethyl]acetamide (CID 90826626) is [1-(2-acetamidoethyl)piperidin-4-yl] acetate;N-[2-(4-acetylpiperazin-1-yl)ethyl]acetamide.
What is the SMILES notation for [1-(2-acetamidoethyl)piperidin-4-yl] acetate;N-[2-(4-acetylpiperazin-1-yl)ethyl]acetamide?
The canonical SMILES for [1-(2-acetamidoethyl)piperidin-4-yl] acetate;N-[2-(4-acetylpiperazin-1-yl)ethyl]acetamide is CC(=O)NCCN1CCC(OC(C)=O)CC1.CC(=O)NCCN1CCN(C(C)=O)CC1.
What is the InChIKey of [1-(2-acetamidoethyl)piperidin-4-yl] acetate;N-[2-(4-acetylpiperazin-1-yl)ethyl]acetamide?
The InChIKey is ZDVARMFDVJIPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3.C10H19N3O2/c1-9(14)12-5-8-13-6-3-11(4-7-13)16-10(2)15;1-9(14)11-3-4-12-5-7-13(8-6-12)10(2)15/h11H,3-8H2,1-2H3,(H,12,14);3-8H2,1-2H3,(H,11,14).
What are the key properties of [1-(2-acetamidoethyl)piperidin-4-yl] acetate;N-[2-(4-acetylpiperazin-1-yl)ethyl]acetamide?
[1-(2-acetamidoethyl)piperidin-4-yl] acetate;N-[2-(4-acetylpiperazin-1-yl)ethyl]acetamide has a molecular weight of 441.57 g/mol, XLogP of -0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-acetamidoethyl)piperidin-4-yl] acetate;N-[2-(4-acetylpiperazin-1-yl)ethyl]acetamide is sourced from PubChem (CID 90826626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).