[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride

C22H28ClNO4 — CID 3077580

IUPAC[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride
SMILESCOc1ccc(CCN2CCC(OC(=O)c3ccccc3)CC2)cc1OC.Cl
InChIInChI=1S/C22H27NO4.ClH/c1-25-20-9-8-17(16-21(20)26-2)10-13-23-14-11-19(12-15-23)27-22(24)18-6-4-3-5-7-18;/h3-9,16,19H,10-15H2,1-2H3;1H
InChIKeyLYXUJZCAWIJHME-UHFFFAOYSA-N
MW405.92 g/mol
LogP3.99
Rot. Bonds7

About [1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride

[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride (PubChem CID 3077580) has the molecular formula C22H28ClNO4 and a molecular weight of 405.92 g/mol. Its IUPAC name is [1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride.

Molecular Properties

Compound Name[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride
PubChem CID3077580
Molecular FormulaC22H28ClNO4
Molecular Weight405.92 g/mol
Exact Mass405.17
IUPAC Name[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride
SMILESCOc1ccc(CCN2CCC(OC(=O)c3ccccc3)CC2)cc1OC.Cl
InChIInChI=1S/C22H27NO4.ClH/c1-25-20-9-8-17(16-21(20)26-2)10-13-23-14-11-19(12-15-23)27-22(24)18-6-4-3-5-7-18;/h3-9,16,19H,10-15H2,1-2H3;1H
InChIKeyLYXUJZCAWIJHME-UHFFFAOYSA-N
XLogP3.99
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.92
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14551556
(1-methylpiperidin-4-yl) 3,4-dimethoxybenzoate;hydrochloride
CID 2948697
[1-[(4-methylphenyl)methyl]piperidin-4-yl] benzoate;hydrochloride
CID 18919781
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
CID 43315161
2-cyclopentyl-1-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone
CID 134554332
2-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-yl]isoindole-1,3-dione
CID 15045352
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-phenylphenoxy)ethyl]piperidine
CID 54591654
1-[3-(3,4-dimethoxyphenyl)propyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
CID 18933219
(3,4-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 22107891
N-[(3,4-dimethoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 38198135
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656
3-(3,4-dimethoxyphenyl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
CID 45199254

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride?
The IUPAC name of [1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride (CID 3077580) is [1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride.
What is the SMILES notation for [1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride?
The canonical SMILES for [1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride is COc1ccc(CCN2CCC(OC(=O)c3ccccc3)CC2)cc1OC.Cl.
What is the InChIKey of [1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride?
The InChIKey is LYXUJZCAWIJHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4.ClH/c1-25-20-9-8-17(16-21(20)26-2)10-13-23-14-11-19(12-15-23)27-22(24)18-6-4-3-5-7-18;/h3-9,16,19H,10-15H2,1-2H3;1H.
What are the key properties of [1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride?
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride has a molecular weight of 405.92 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride is sourced from PubChem (CID 3077580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).