2-amino-1-[3-(3,4-dichlorophenoxy)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride

C18H25Cl3N2O3 — CID 120796457

IUPAC2-amino-1-[3-(3,4-dichlorophenoxy)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
SMILESCl.NC(C(=O)N1CCCC(Oc2ccc(Cl)c(Cl)c2)C1)C1CCOCC1
InChIInChI=1S/C18H24Cl2N2O3.ClH/c19-15-4-3-13(10-16(15)20)25-14-2-1-7-22(11-14)18(23)17(21)12-5-8-24-9-6-12;/h3-4,10,12,14,17H,1-2,5-9,11,21H2;1H
InChIKeyOEJWCYOGNZDDAY-UHFFFAOYSA-N
MW423.77 g/mol
LogP3.54
Rot. Bonds4

About 2-amino-1-[3-(3,4-dichlorophenoxy)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride

2-amino-1-[3-(3,4-dichlorophenoxy)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride (PubChem CID 120796457) has the molecular formula C18H25Cl3N2O3 and a molecular weight of 423.77 g/mol. Its IUPAC name is 2-amino-1-[3-(3,4-dichlorophenoxy)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[3-(3,4-dichlorophenoxy)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
PubChem CID120796457
Molecular FormulaC18H25Cl3N2O3
Molecular Weight423.77 g/mol
Exact Mass422.09
IUPAC Name2-amino-1-[3-(3,4-dichlorophenoxy)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
SMILESCl.NC(C(=O)N1CCCC(Oc2ccc(Cl)c(Cl)c2)C1)C1CCOCC1
InChIInChI=1S/C18H24Cl2N2O3.ClH/c19-15-4-3-13(10-16(15)20)25-14-2-1-7-22(11-14)18(23)17(21)12-5-8-24-9-6-12;/h3-4,10,12,14,17H,1-2,5-9,11,21H2;1H
InChIKeyOEJWCYOGNZDDAY-UHFFFAOYSA-N
XLogP3.54
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.77
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120796027
(1-aminocyclopentyl)-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119341932
[(2S)-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea
CID 136580930
[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 125135306
2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120792917
2-amino-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120793854
6-[3-(3,4-dichlorophenoxy)piperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 154841006
[(3S)-3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-[(3S)-morpholin-3-yl]methanone
CID 124697933
2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120801423
1-[2-amino-2-(oxan-4-yl)acetyl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 120798562
2-amino-1-(4-cyclopentyloxypiperidin-1-yl)-2-(oxan-4-yl)ethanone
CID 120791276
3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid
CID 124704526

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-(3,4-dichlorophenoxy)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The IUPAC name of 2-amino-1-[3-(3,4-dichlorophenoxy)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride (CID 120796457) is 2-amino-1-[3-(3,4-dichlorophenoxy)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-[3-(3,4-dichlorophenoxy)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The canonical SMILES for 2-amino-1-[3-(3,4-dichlorophenoxy)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride is Cl.NC(C(=O)N1CCCC(Oc2ccc(Cl)c(Cl)c2)C1)C1CCOCC1.
What is the InChIKey of 2-amino-1-[3-(3,4-dichlorophenoxy)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The InChIKey is OEJWCYOGNZDDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2N2O3.ClH/c19-15-4-3-13(10-16(15)20)25-14-2-1-7-22(11-14)18(23)17(21)12-5-8-24-9-6-12;/h3-4,10,12,14,17H,1-2,5-9,11,21H2;1H.
What are the key properties of 2-amino-1-[3-(3,4-dichlorophenoxy)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
2-amino-1-[3-(3,4-dichlorophenoxy)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride has a molecular weight of 423.77 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-(3,4-dichlorophenoxy)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride is sourced from PubChem (CID 120796457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).