[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

C22H35ClN2O2 — CID 120619337

IUPAC[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESCCOc1ccc(CCC2CCN(C(=O)[C@H]3CCN[C@@H](C)C3)CC2)cc1.Cl
InChIInChI=1S/C22H34N2O2.ClH/c1-3-26-21-8-6-18(7-9-21)4-5-19-11-14-24(15-12-19)22(25)20-10-13-23-17(2)16-20;/h6-9,17,19-20,23H,3-5,10-16H2,1-2H3;1H/t17-,20-;/m0./s1
InChIKeyGREGJJFRXSPJEY-ZHXLSBKVSA-N
MW394.99 g/mol
LogP4.07
Rot. Bonds6

About [4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (PubChem CID 120619337) has the molecular formula C22H35ClN2O2 and a molecular weight of 394.99 g/mol. Its IUPAC name is [4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
PubChem CID120619337
Molecular FormulaC22H35ClN2O2
Molecular Weight394.99 g/mol
Exact Mass394.24
IUPAC Name[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESCCOc1ccc(CCC2CCN(C(=O)[C@H]3CCN[C@@H](C)C3)CC2)cc1.Cl
InChIInChI=1S/C22H34N2O2.ClH/c1-3-26-21-8-6-18(7-9-21)4-5-19-11-14-24(15-12-19)22(25)20-10-13-23-17(2)16-20;/h6-9,17,19-20,23H,3-5,10-16H2,1-2H3;1H/t17-,20-;/m0./s1
InChIKeyGREGJJFRXSPJEY-ZHXLSBKVSA-N
XLogP4.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.99
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride with MolForge

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Related Compounds

[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120619320
tert-butyl 4-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 52544737
3-(4-methoxyphenyl)-1-[4-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 120626309
3-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 119275974
[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 18273478
[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119275901
5-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]-2-methylisoindole-1,3-dione
CID 24586303
1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone
CID 55514283
4-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]pentan-1-one
CID 120559552
(5-cyclopropyl-1H-pyrazol-3-yl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 46576805
2,3-dihydro-1-benzofuran-2-yl-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 55478981
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone;hydrochloride
CID 120631837

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The IUPAC name of [4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (CID 120619337) is [4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for [4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for [4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is CCOc1ccc(CCC2CCN(C(=O)[C@H]3CCN[C@@H](C)C3)CC2)cc1.Cl.
What is the InChIKey of [4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The InChIKey is GREGJJFRXSPJEY-ZHXLSBKVSA-N. The full InChI is InChI=1S/C22H34N2O2.ClH/c1-3-26-21-8-6-18(7-9-21)4-5-19-11-14-24(15-12-19)22(25)20-10-13-23-17(2)16-20;/h6-9,17,19-20,23H,3-5,10-16H2,1-2H3;1H/t17-,20-;/m0./s1.
What are the key properties of [4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride has a molecular weight of 394.99 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120619337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).