1-[3-(chloromethyl)piperidin-1-yl]-2-(3-ethoxycyclobutyl)ethanone

C14H24ClNO2 — CID 103166602

IUPAC1-[3-(chloromethyl)piperidin-1-yl]-2-(3-ethoxycyclobutyl)ethanone
SMILESCCOC1CC(CC(=O)N2CCCC(CCl)C2)C1
InChIInChI=1S/C14H24ClNO2/c1-2-18-13-6-12(7-13)8-14(17)16-5-3-4-11(9-15)10-16/h11-13H,2-10H2,1H3
InChIKeyDRZJXIBAMUBCJE-UHFFFAOYSA-N
MW273.80 g/mol
LogP2.67
Rot. Bonds5

About 1-[3-(chloromethyl)piperidin-1-yl]-2-(3-ethoxycyclobutyl)ethanone

1-[3-(chloromethyl)piperidin-1-yl]-2-(3-ethoxycyclobutyl)ethanone (PubChem CID 103166602) has the molecular formula C14H24ClNO2 and a molecular weight of 273.80 g/mol. Its IUPAC name is 1-[3-(chloromethyl)piperidin-1-yl]-2-(3-ethoxycyclobutyl)ethanone.

Molecular Properties

Compound Name1-[3-(chloromethyl)piperidin-1-yl]-2-(3-ethoxycyclobutyl)ethanone
PubChem CID103166602
Molecular FormulaC14H24ClNO2
Molecular Weight273.80 g/mol
Exact Mass273.15
IUPAC Name1-[3-(chloromethyl)piperidin-1-yl]-2-(3-ethoxycyclobutyl)ethanone
SMILESCCOC1CC(CC(=O)N2CCCC(CCl)C2)C1
InChIInChI=1S/C14H24ClNO2/c1-2-18-13-6-12(7-13)8-14(17)16-5-3-4-11(9-15)10-16/h11-13H,2-10H2,1H3
InChIKeyDRZJXIBAMUBCJE-UHFFFAOYSA-N
XLogP2.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.80
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloropyrrolidin-1-yl)-2-(3-ethoxycyclobutyl)ethanone
CID 103166618
2-(3-ethoxycyclobutyl)-1-piperidin-1-ylethanone
CID 103164590
ethyl (3S)-3-(chloromethyl)piperidine-1-carboxylate
CID 124705532
1-[2-(3-ethoxycyclobutyl)acetyl]pyrrolidine-3-carboxylic acid
CID 103161885
2-(3-ethoxycyclobutyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 103164675
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-ethoxycyclobutyl)ethanone
CID 103165089
2-(3-ethoxycyclobutyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 103162209
1-[2-(chloromethyl)azepan-1-yl]-2-(3-ethoxycyclobutyl)ethanone
CID 103166924
2-(3-ethoxycyclobutyl)-1-[3-methyl-4-(methylamino)piperidin-1-yl]ethanone
CID 103161328
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone
CID 119786515
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-ethoxycyclobutyl)ethanone
CID 103164939
4-chloro-1-(3-ethoxypiperidin-1-yl)butan-1-one
CID 63308584

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)piperidin-1-yl]-2-(3-ethoxycyclobutyl)ethanone?
The IUPAC name of 1-[3-(chloromethyl)piperidin-1-yl]-2-(3-ethoxycyclobutyl)ethanone (CID 103166602) is 1-[3-(chloromethyl)piperidin-1-yl]-2-(3-ethoxycyclobutyl)ethanone.
What is the SMILES notation for 1-[3-(chloromethyl)piperidin-1-yl]-2-(3-ethoxycyclobutyl)ethanone?
The canonical SMILES for 1-[3-(chloromethyl)piperidin-1-yl]-2-(3-ethoxycyclobutyl)ethanone is CCOC1CC(CC(=O)N2CCCC(CCl)C2)C1.
What is the InChIKey of 1-[3-(chloromethyl)piperidin-1-yl]-2-(3-ethoxycyclobutyl)ethanone?
The InChIKey is DRZJXIBAMUBCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClNO2/c1-2-18-13-6-12(7-13)8-14(17)16-5-3-4-11(9-15)10-16/h11-13H,2-10H2,1H3.
What are the key properties of 1-[3-(chloromethyl)piperidin-1-yl]-2-(3-ethoxycyclobutyl)ethanone?
1-[3-(chloromethyl)piperidin-1-yl]-2-(3-ethoxycyclobutyl)ethanone has a molecular weight of 273.80 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)piperidin-1-yl]-2-(3-ethoxycyclobutyl)ethanone is sourced from PubChem (CID 103166602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).