2-chloro-1-(4-ethyl-4-methylpiperidin-1-yl)propan-1-one

C11H20ClNO — CID 63158562

IUPAC2-chloro-1-(4-ethyl-4-methylpiperidin-1-yl)propan-1-one
SMILESCCC1(C)CCN(C(=O)C(C)Cl)CC1
InChIInChI=1S/C11H20ClNO/c1-4-11(3)5-7-13(8-6-11)10(14)9(2)12/h9H,4-8H2,1-3H3
InChIKeySVKIXLOMIBIVDG-UHFFFAOYSA-N
MW217.74 g/mol
LogP2.65
Rot. Bonds2

About 2-chloro-1-(4-ethyl-4-methylpiperidin-1-yl)propan-1-one

2-chloro-1-(4-ethyl-4-methylpiperidin-1-yl)propan-1-one (PubChem CID 63158562) has the molecular formula C11H20ClNO and a molecular weight of 217.74 g/mol. Its IUPAC name is 2-chloro-1-(4-ethyl-4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(4-ethyl-4-methylpiperidin-1-yl)propan-1-one
PubChem CID63158562
Molecular FormulaC11H20ClNO
Molecular Weight217.74 g/mol
Exact Mass217.12
IUPAC Name2-chloro-1-(4-ethyl-4-methylpiperidin-1-yl)propan-1-one
SMILESCCC1(C)CCN(C(=O)C(C)Cl)CC1
InChIInChI=1S/C11H20ClNO/c1-4-11(3)5-7-13(8-6-11)10(14)9(2)12/h9H,4-8H2,1-3H3
InChIKeySVKIXLOMIBIVDG-UHFFFAOYSA-N
XLogP2.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.74
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-chloro-1-[4-(ethoxymethyl)-4-methylpiperidin-1-yl]propan-1-one
CID 129497207
1-(4-ethyl-4-methylpiperidin-1-yl)-2-methoxypropan-1-one
CID 112688285
(2S)-2-amino-1-(4-ethyl-4-methylpiperidin-1-yl)-3-methylbutan-1-one
CID 63160186
4-(4-ethyl-4-methylpiperidin-1-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 103498360
(2S,3S)-2-amino-1-(4-ethyl-4-methylpiperidin-1-yl)-3-methylpentan-1-one
CID 63160102
2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 5149334
(2S)-2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7986281
2-(4-ethyl-4-methylpiperidine-1-carbonyl)-3-methylbutanethioamide
CID 63161688
2-chloro-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103881681
2-amino-1-(4-ethyl-4-methylpiperidin-1-yl)-3-methoxypropan-1-one
CID 81088783
2-amino-1-(4-ethyl-4-methylpiperidin-1-yl)hexan-1-one
CID 63163139
2-chloro-1-pyrrolidin-1-ylpropan-1-one
CID 3276100

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-ethyl-4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-chloro-1-(4-ethyl-4-methylpiperidin-1-yl)propan-1-one (CID 63158562) is 2-chloro-1-(4-ethyl-4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(4-ethyl-4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-chloro-1-(4-ethyl-4-methylpiperidin-1-yl)propan-1-one is CCC1(C)CCN(C(=O)C(C)Cl)CC1.
What is the InChIKey of 2-chloro-1-(4-ethyl-4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is SVKIXLOMIBIVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO/c1-4-11(3)5-7-13(8-6-11)10(14)9(2)12/h9H,4-8H2,1-3H3.
What are the key properties of 2-chloro-1-(4-ethyl-4-methylpiperidin-1-yl)propan-1-one?
2-chloro-1-(4-ethyl-4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 217.74 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-ethyl-4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 63158562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).