2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone

C15H20ClNO2 — CID 162679482

IUPAC2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone
SMILESCc1ccccc1OCC1CCCN(C(=O)CCl)C1
InChIInChI=1S/C15H20ClNO2/c1-12-5-2-3-7-14(12)19-11-13-6-4-8-17(10-13)15(18)9-16/h2-3,5,7,13H,4,6,8-11H2,1H3
InChIKeyCNVGJEWXTBJVOB-UHFFFAOYSA-N
MW281.78 g/mol
LogP2.85
Rot. Bonds4

About 2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone

2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone (PubChem CID 162679482) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone
PubChem CID162679482
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone
SMILESCc1ccccc1OCC1CCCN(C(=O)CCl)C1
InChIInChI=1S/C15H20ClNO2/c1-12-5-2-3-7-14(12)19-11-13-6-4-8-17(10-13)15(18)9-16/h2-3,5,7,13H,4,6,8-11H2,1H3
InChIKeyCNVGJEWXTBJVOB-UHFFFAOYSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.85
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

2-chloro-1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethanone
CID 162679483
2,2-dimethyl-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 110638458
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 124809448
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone
CID 119071108
3-[(2-methylphenoxy)methyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 46991912
1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
CID 46968284
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
methyl 4-[(2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110411471
2-chloro-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 162679473
(3R)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-[(2-methylphenoxy)methyl]piperidine-1-carboxamide
CID 137065762
1-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-(cyclopropylamino)ethanone
CID 126794413
1-(cyclopentylmethoxy)-2-methylbenzene
CID 59117156

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone (CID 162679482) is 2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone is Cc1ccccc1OCC1CCCN(C(=O)CCl)C1.
What is the InChIKey of 2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone?
The InChIKey is CNVGJEWXTBJVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-12-5-2-3-7-14(12)19-11-13-6-4-8-17(10-13)15(18)9-16/h2-3,5,7,13H,4,6,8-11H2,1H3.
What are the key properties of 2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone?
2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone has a molecular weight of 281.78 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 162679482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).