2-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride

C22H35ClN2O3 — CID 120785119

IUPAC2-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
SMILESCCOc1ccc(CCC2CCN(C(=O)C(N)C3CCOCC3)CC2)cc1.Cl
InChIInChI=1S/C22H34N2O3.ClH/c1-2-27-20-7-5-17(6-8-20)3-4-18-9-13-24(14-10-18)22(25)21(23)19-11-15-26-16-12-19;/h5-8,18-19,21H,2-4,9-16,23H2,1H3;1H
InChIKeyZJHMQRFUEPGECE-UHFFFAOYSA-N
MW410.99 g/mol
LogP3.43
Rot. Bonds7

About 2-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride

2-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride (PubChem CID 120785119) has the molecular formula C22H35ClN2O3 and a molecular weight of 410.99 g/mol. Its IUPAC name is 2-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
PubChem CID120785119
Molecular FormulaC22H35ClN2O3
Molecular Weight410.99 g/mol
Exact Mass410.23
IUPAC Name2-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
SMILESCCOc1ccc(CCC2CCN(C(=O)C(N)C3CCOCC3)CC2)cc1.Cl
InChIInChI=1S/C22H34N2O3.ClH/c1-2-27-20-7-5-17(6-8-20)3-4-18-9-13-24(14-10-18)22(25)21(23)19-11-15-26-16-12-19;/h5-8,18-19,21H,2-4,9-16,23H2,1H3;1H
InChIKeyZJHMQRFUEPGECE-UHFFFAOYSA-N
XLogP3.43
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.99
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-amino-2-(oxan-4-yl)-1-[4-(phenoxymethyl)piperidin-1-yl]ethanone
CID 120789992
3-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 119275974
[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 24575278
[4-(aminomethyl)oxan-4-yl]-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 120920469
2-amino-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120798264
2,3-dihydro-1-benzofuran-2-yl-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 55478981
2-chloro-N-[(2S)-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 24575260
2-amino-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120786223
[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120619337
tert-butyl 4-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 52544737

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The IUPAC name of 2-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride (CID 120785119) is 2-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The canonical SMILES for 2-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride is CCOc1ccc(CCC2CCN(C(=O)C(N)C3CCOCC3)CC2)cc1.Cl.
What is the InChIKey of 2-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The InChIKey is ZJHMQRFUEPGECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3.ClH/c1-2-27-20-7-5-17(6-8-20)3-4-18-9-13-24(14-10-18)22(25)21(23)19-11-15-26-16-12-19;/h5-8,18-19,21H,2-4,9-16,23H2,1H3;1H.
What are the key properties of 2-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
2-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride has a molecular weight of 410.99 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride is sourced from PubChem (CID 120785119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).