1-[2-(2-chloroethoxy)ethyl]-3-methylpiperidin-2-one

C10H18ClNO2 — CID 104679926

IUPAC1-[2-(2-chloroethoxy)ethyl]-3-methylpiperidin-2-one
SMILESCC1CCCN(CCOCCCl)C1=O
InChIInChI=1S/C10H18ClNO2/c1-9-3-2-5-12(10(9)13)6-8-14-7-4-11/h9H,2-8H2,1H3
InChIKeyNCTIPBWJZDAHMU-UHFFFAOYSA-N
MW219.71 g/mol
LogP1.50
Rot. Bonds5

About 1-[2-(2-chloroethoxy)ethyl]-3-methylpiperidin-2-one

1-[2-(2-chloroethoxy)ethyl]-3-methylpiperidin-2-one (PubChem CID 104679926) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is 1-[2-(2-chloroethoxy)ethyl]-3-methylpiperidin-2-one.

Molecular Properties

Compound Name1-[2-(2-chloroethoxy)ethyl]-3-methylpiperidin-2-one
PubChem CID104679926
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Name1-[2-(2-chloroethoxy)ethyl]-3-methylpiperidin-2-one
SMILESCC1CCCN(CCOCCCl)C1=O
InChIInChI=1S/C10H18ClNO2/c1-9-3-2-5-12(10(9)13)6-8-14-7-4-11/h9H,2-8H2,1H3
InChIKeyNCTIPBWJZDAHMU-UHFFFAOYSA-N
XLogP1.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-chloroethoxy)ethyl]-2-methylpyrrolidine
CID 63665888
(3R)-1-(cyclopropylmethyl)-3-methylpiperidin-2-one
CID 163890114
3-(3-methyl-2-oxopiperidin-1-yl)propanethioamide
CID 104680130
5-(3-methyl-2-oxopiperidin-1-yl)pentanoic acid
CID 104679844
1-[3-(cyclopropylamino)propyl]-3-methylpiperidin-2-one
CID 104679985
4-(3-methyl-2-oxopiperidin-1-yl)butanethioamide
CID 104680132
1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-methylpiperidin-2-one
CID 104680297
3-methyl-1-[5-(methylamino)hexyl]piperidin-2-one
CID 104680063
ethyl 2-(3-methyl-2-oxopiperidin-1-yl)acetate
CID 104679887
1-[(4-iodophenyl)methyl]-3-methylpiperidin-2-one
CID 104680275
1-(2-amino-3-methylpentyl)-3-methylpiperidin-2-one
CID 104679974
1-(2-cyclopentyl-2-oxoethyl)-3-methylpiperidin-2-one
CID 104751665

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloroethoxy)ethyl]-3-methylpiperidin-2-one?
The IUPAC name of 1-[2-(2-chloroethoxy)ethyl]-3-methylpiperidin-2-one (CID 104679926) is 1-[2-(2-chloroethoxy)ethyl]-3-methylpiperidin-2-one.
What is the SMILES notation for 1-[2-(2-chloroethoxy)ethyl]-3-methylpiperidin-2-one?
The canonical SMILES for 1-[2-(2-chloroethoxy)ethyl]-3-methylpiperidin-2-one is CC1CCCN(CCOCCCl)C1=O.
What is the InChIKey of 1-[2-(2-chloroethoxy)ethyl]-3-methylpiperidin-2-one?
The InChIKey is NCTIPBWJZDAHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO2/c1-9-3-2-5-12(10(9)13)6-8-14-7-4-11/h9H,2-8H2,1H3.
What are the key properties of 1-[2-(2-chloroethoxy)ethyl]-3-methylpiperidin-2-one?
1-[2-(2-chloroethoxy)ethyl]-3-methylpiperidin-2-one has a molecular weight of 219.71 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloroethoxy)ethyl]-3-methylpiperidin-2-one is sourced from PubChem (CID 104679926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).