1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride

C17H26Cl3N3O2 — CID 119843545

IUPAC1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride
SMILESCl.Cl.O=C(CNCC1CCCO1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H24ClN3O2.2ClH/c18-14-3-5-15(6-4-14)20-7-9-21(10-8-20)17(22)13-19-12-16-2-1-11-23-16;;/h3-6,16,19H,1-2,7-13H2;2*1H
InChIKeyRZMGFQGYVVHFDC-UHFFFAOYSA-N
MW410.77 g/mol
LogP2.60
Rot. Bonds5

About 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride (PubChem CID 119843545) has the molecular formula C17H26Cl3N3O2 and a molecular weight of 410.77 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride
PubChem CID119843545
Molecular FormulaC17H26Cl3N3O2
Molecular Weight410.77 g/mol
Exact Mass409.11
IUPAC Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride
SMILESCl.Cl.O=C(CNCC1CCCO1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H24ClN3O2.2ClH/c18-14-3-5-15(6-4-14)20-7-9-21(10-8-20)17(22)13-19-12-16-2-1-11-23-16;;/h3-6,16,19H,1-2,7-13H2;2*1H
InChIKeyRZMGFQGYVVHFDC-UHFFFAOYSA-N
XLogP2.60
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.77
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone
CID 108994268
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride
CID 119827710
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19654469
1-(azepan-1-yl)-2-[[(2R)-oxolan-2-yl]methylamino]ethanone
CID 7437129
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride
CID 119836964
2-(oxan-2-ylmethylamino)-1-piperidin-1-ylethanone
CID 54948766
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;hydrochloride
CID 119678235
4-(4-bromophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105582
N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994306
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;hydrochloride
CID 119678927
1-[(2R)-2-(2-chlorophenyl)morpholin-4-yl]-2-[[(2S)-oxolan-2-yl]methylamino]ethanone
CID 124695340
1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
CID 108973265

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride?
The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride (CID 119843545) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride is Cl.Cl.O=C(CNCC1CCCO1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride?
The InChIKey is RZMGFQGYVVHFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2.2ClH/c18-14-3-5-15(6-4-14)20-7-9-21(10-8-20)17(22)13-19-12-16-2-1-11-23-16;;/h3-6,16,19H,1-2,7-13H2;2*1H.
What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride?
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride has a molecular weight of 410.77 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride is sourced from PubChem (CID 119843545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).