[2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone

C16H22ClNO3 — CID 63393532

IUPAC[2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCCC2CCCl)cc1OC
InChIInChI=1S/C16H22ClNO3/c1-20-14-7-6-12(11-15(14)21-2)16(19)18-10-4-3-5-13(18)8-9-17/h6-7,11,13H,3-5,8-10H2,1-2H3
InChIKeyJDYDAVILAOUWHR-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.33
Rot. Bonds5

About [2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone

[2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 63393532) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is [2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID63393532
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name[2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCCC2CCCl)cc1OC
InChIInChI=1S/C16H22ClNO3/c1-20-14-7-6-12(11-15(14)21-2)16(19)18-10-4-3-5-13(18)8-9-17/h6-7,11,13H,3-5,8-10H2,1-2H3
InChIKeyJDYDAVILAOUWHR-UHFFFAOYSA-N
XLogP3.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.33
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

(3,4-dimethoxyphenyl)-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 53193381
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428
[2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 63394926
[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941
(3-amino-4-methoxyphenyl)-(2-propylpiperidin-1-yl)methanone
CID 83052501
(3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone
CID 164638183
[2-(2-chloroethyl)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 63393830
[2-(2-chloroethyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 55187614
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-chloro-4-methoxyphenyl)methanone;hydrochloride
CID 52985021
(2-ethylpiperidin-1-yl)-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112760228
3-[(2S)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid
CID 124688675
[2-(aminomethyl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone;hydrochloride
CID 119467821

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 63393532) is [2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCCCC2CCCl)cc1OC.
What is the InChIKey of [2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is JDYDAVILAOUWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-20-14-7-6-12(11-15(14)21-2)16(19)18-10-4-3-5-13(18)8-9-17/h6-7,11,13H,3-5,8-10H2,1-2H3.
What are the key properties of [2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
[2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 311.81 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 63393532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).