[3-(chloromethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone

C15H20ClNO3 — CID 63392981

IUPAC[3-(chloromethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone
SMILESCOc1ccc(OC)c(C(=O)N2CCCC(CCl)C2)c1
InChIInChI=1S/C15H20ClNO3/c1-19-12-5-6-14(20-2)13(8-12)15(18)17-7-3-4-11(9-16)10-17/h5-6,8,11H,3-4,7,9-10H2,1-2H3
InChIKeyRAPLSVWCACWGFW-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.79
Rot. Bonds4

About [3-(chloromethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone

[3-(chloromethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone (PubChem CID 63392981) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is [3-(chloromethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(chloromethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone
PubChem CID63392981
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name[3-(chloromethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone
SMILESCOc1ccc(OC)c(C(=O)N2CCCC(CCl)C2)c1
InChIInChI=1S/C15H20ClNO3/c1-19-12-5-6-14(20-2)13(8-12)15(18)17-7-3-4-11(9-16)10-17/h5-6,8,11H,3-4,7,9-10H2,1-2H3
InChIKeyRAPLSVWCACWGFW-UHFFFAOYSA-N
XLogP2.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422311
(2,5-dimethoxyphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62355921
[3-(aminomethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride
CID 119464934
[3-(2-aminoethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride
CID 120727504
(3S)-1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 51885492
1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 43092130
3-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
CID 25453434
(2,4-dimethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403188
(3-aminoazetidin-1-yl)-(2,5-dimethoxyphenyl)methanone
CID 63755995
(2,5-dimethoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66262175
[3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 63395861
(2,5-dimethoxyphenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95616152

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone?
The IUPAC name of [3-(chloromethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone (CID 63392981) is [3-(chloromethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [3-(chloromethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone?
The canonical SMILES for [3-(chloromethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone is COc1ccc(OC)c(C(=O)N2CCCC(CCl)C2)c1.
What is the InChIKey of [3-(chloromethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone?
The InChIKey is RAPLSVWCACWGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-19-12-5-6-14(20-2)13(8-12)15(18)17-7-3-4-11(9-16)10-17/h5-6,8,11H,3-4,7,9-10H2,1-2H3.
What are the key properties of [3-(chloromethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone?
[3-(chloromethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone has a molecular weight of 297.78 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 63392981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).