1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-phenylmethoxyphenoxy)ethanone;hydrochloride

C22H29ClN2O3 — CID 120817423

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-phenylmethoxyphenoxy)ethanone;hydrochloride
SMILESCC1(C)CN(C(=O)COc2ccccc2OCc2ccccc2)CCC1N.Cl
InChIInChI=1S/C22H28N2O3.ClH/c1-22(2)16-24(13-12-20(22)23)21(25)15-27-19-11-7-6-10-18(19)26-14-17-8-4-3-5-9-17;/h3-11,20H,12-16,23H2,1-2H3;1H
InChIKeyAWNYUGRLROEEBW-UHFFFAOYSA-N
MW404.94 g/mol
LogP3.65
Rot. Bonds6

About 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-phenylmethoxyphenoxy)ethanone;hydrochloride

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-phenylmethoxyphenoxy)ethanone;hydrochloride (PubChem CID 120817423) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-phenylmethoxyphenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-phenylmethoxyphenoxy)ethanone;hydrochloride
PubChem CID120817423
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-phenylmethoxyphenoxy)ethanone;hydrochloride
SMILESCC1(C)CN(C(=O)COc2ccccc2OCc2ccccc2)CCC1N.Cl
InChIInChI=1S/C22H28N2O3.ClH/c1-22(2)16-24(13-12-20(22)23)21(25)15-27-19-11-7-6-10-18(19)26-14-17-8-4-3-5-9-17;/h3-11,20H,12-16,23H2,1-2H3;1H
InChIKeyAWNYUGRLROEEBW-UHFFFAOYSA-N
XLogP3.65
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-naphthalen-1-yloxyethanone;hydrochloride
CID 120815312
3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 119256206
1-[2-(2-phenylmethoxyphenoxy)acetyl]piperidine-4-carboxamide
CID 119125469
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-phenylpropan-1-one
CID 115269770
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-pyridin-3-yloxyethanone
CID 120818044
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3-fluorophenoxy)ethanone
CID 120817079
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 120815169
2-(3-acetylphenoxy)-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone
CID 120815322
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[3-[(3-chlorophenyl)methoxy]phenyl]ethanone;hydrochloride
CID 120819154
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloroquinolin-8-yl)oxyethanone
CID 120818102
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-phenylbutane-1,4-dione
CID 120816946
(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-phenylmethoxyphenoxy)ethanone;hydrochloride?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-phenylmethoxyphenoxy)ethanone;hydrochloride (CID 120817423) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-phenylmethoxyphenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-phenylmethoxyphenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-phenylmethoxyphenoxy)ethanone;hydrochloride is CC1(C)CN(C(=O)COc2ccccc2OCc2ccccc2)CCC1N.Cl.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-phenylmethoxyphenoxy)ethanone;hydrochloride?
The InChIKey is AWNYUGRLROEEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3.ClH/c1-22(2)16-24(13-12-20(22)23)21(25)15-27-19-11-7-6-10-18(19)26-14-17-8-4-3-5-9-17;/h3-11,20H,12-16,23H2,1-2H3;1H.
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-phenylmethoxyphenoxy)ethanone;hydrochloride?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-phenylmethoxyphenoxy)ethanone;hydrochloride has a molecular weight of 404.94 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-phenylmethoxyphenoxy)ethanone;hydrochloride is sourced from PubChem (CID 120817423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).