3-chloro-1-(3-methoxy-4-methylpiperidin-1-yl)propan-1-one

C10H18ClNO2 — CID 102956855

IUPAC3-chloro-1-(3-methoxy-4-methylpiperidin-1-yl)propan-1-one
SMILESCOC1CN(C(=O)CCCl)CCC1C
InChIInChI=1S/C10H18ClNO2/c1-8-4-6-12(7-9(8)14-2)10(13)3-5-11/h8-9H,3-7H2,1-2H3
InChIKeyFUGJHCKPLBFMPQ-UHFFFAOYSA-N
MW219.71 g/mol
LogP1.50
Rot. Bonds3

About 3-chloro-1-(3-methoxy-4-methylpiperidin-1-yl)propan-1-one

3-chloro-1-(3-methoxy-4-methylpiperidin-1-yl)propan-1-one (PubChem CID 102956855) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is 3-chloro-1-(3-methoxy-4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(3-methoxy-4-methylpiperidin-1-yl)propan-1-one
PubChem CID102956855
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Name3-chloro-1-(3-methoxy-4-methylpiperidin-1-yl)propan-1-one
SMILESCOC1CN(C(=O)CCCl)CCC1C
InChIInChI=1S/C10H18ClNO2/c1-8-4-6-12(7-9(8)14-2)10(13)3-5-11/h8-9H,3-7H2,1-2H3
InChIKeyFUGJHCKPLBFMPQ-UHFFFAOYSA-N
XLogP1.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one
CID 129380940
1-(3-methoxy-4-methylpiperidin-1-yl)-3-piperidin-2-ylpropan-1-one
CID 102957327
3-chloro-1-(4-methoxypiperidin-1-yl)propan-1-one
CID 43373029
1-(3-methoxy-4-methylpiperidin-1-yl)-2-propylsulfanylethanone
CID 154754039
2-(cyclopentylamino)-1-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102957365
2-(1-aminocyclohexyl)-1-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102957332
(1-aminocyclopropyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102957458
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4R)-3-methoxy-4-methylpiperidin-1-yl]propan-1-one
CID 146103818
3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one
CID 79183317
3-chloro-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 112624806
2-(4-aminophenyl)-1-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102954923
4-(3,4-dimethylphenoxy)-1-[(3R,4S)-3-methoxy-4-methylpiperidin-1-yl]butan-1-one
CID 99789418

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-methoxy-4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-chloro-1-(3-methoxy-4-methylpiperidin-1-yl)propan-1-one (CID 102956855) is 3-chloro-1-(3-methoxy-4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(3-methoxy-4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-chloro-1-(3-methoxy-4-methylpiperidin-1-yl)propan-1-one is COC1CN(C(=O)CCCl)CCC1C.
What is the InChIKey of 3-chloro-1-(3-methoxy-4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is FUGJHCKPLBFMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO2/c1-8-4-6-12(7-9(8)14-2)10(13)3-5-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-chloro-1-(3-methoxy-4-methylpiperidin-1-yl)propan-1-one?
3-chloro-1-(3-methoxy-4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 219.71 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-methoxy-4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 102956855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).