2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-phenylethanone;dihydrochloride

C20H26Cl3N3O2 — CID 119839292

IUPAC2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-phenylethanone;dihydrochloride
SMILESCl.Cl.NC(C(=O)N1CCN(CCOc2ccccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C20H24ClN3O2.2ClH/c21-17-8-4-5-9-18(17)26-15-14-23-10-12-24(13-11-23)20(25)19(22)16-6-2-1-3-7-16;;/h1-9,19H,10-15,22H2;2*1H
InChIKeyYKYNXFGCOIWRKR-UHFFFAOYSA-N
MW446.81 g/mol
LogP3.41
Rot. Bonds6

About 2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-phenylethanone;dihydrochloride

2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-phenylethanone;dihydrochloride (PubChem CID 119839292) has the molecular formula C20H26Cl3N3O2 and a molecular weight of 446.81 g/mol. Its IUPAC name is 2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-phenylethanone;dihydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-phenylethanone;dihydrochloride
PubChem CID119839292
Molecular FormulaC20H26Cl3N3O2
Molecular Weight446.81 g/mol
Exact Mass445.11
IUPAC Name2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-phenylethanone;dihydrochloride
SMILESCl.Cl.NC(C(=O)N1CCN(CCOc2ccccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C20H24ClN3O2.2ClH/c21-17-8-4-5-9-18(17)26-15-14-23-10-12-24(13-11-23)20(25)19(22)16-6-2-1-3-7-16;;/h1-9,19H,10-15,22H2;2*1H
InChIKeyYKYNXFGCOIWRKR-UHFFFAOYSA-N
XLogP3.41
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.81
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119839368
(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 119839329
3-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839360
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 78787888
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 104897534
(2-aminophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone
CID 119946345
(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride
CID 171689425
(3-aminocyclopentyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839310
2-(2-chlorophenoxy)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 55361413
2-[4-(2-amino-2-phenylacetyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide;dihydrochloride
CID 119833652
(2R)-N-benzhydryl-2-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]propanamide
CID 30622027
2-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 47014936

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-phenylethanone;dihydrochloride?
The IUPAC name of 2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-phenylethanone;dihydrochloride (CID 119839292) is 2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-phenylethanone;dihydrochloride.
What is the SMILES notation for 2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-phenylethanone;dihydrochloride?
The canonical SMILES for 2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-phenylethanone;dihydrochloride is Cl.Cl.NC(C(=O)N1CCN(CCOc2ccccc2Cl)CC1)c1ccccc1.
What is the InChIKey of 2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-phenylethanone;dihydrochloride?
The InChIKey is YKYNXFGCOIWRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2.2ClH/c21-17-8-4-5-9-18(17)26-15-14-23-10-12-24(13-11-23)20(25)19(22)16-6-2-1-3-7-16;;/h1-9,19H,10-15,22H2;2*1H.
What are the key properties of 2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-phenylethanone;dihydrochloride?
2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-phenylethanone;dihydrochloride has a molecular weight of 446.81 g/mol, XLogP of 3.41, 6 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-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-phenylethanone;dihydrochloride is sourced from PubChem (CID 119839292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).