2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride

C20H31Cl2N3O — CID 119826752

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H29N3O.2ClH/c24-20(14-17-12-18-6-7-19(13-17)21-18)23-10-8-22(9-11-23)15-16-4-2-1-3-5-16;;/h1-5,17-19,21H,6-15H2;2*1H
InChIKeyOUWSDUYOJBLYEV-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.10
Rot. Bonds4

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride (PubChem CID 119826752) has the molecular formula C20H31Cl2N3O and a molecular weight of 400.39 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
PubChem CID119826752
Molecular FormulaC20H31Cl2N3O
Molecular Weight400.39 g/mol
Exact Mass399.18
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H29N3O.2ClH/c24-20(14-17-12-18-6-7-19(13-17)21-18)23-10-8-22(9-11-23)15-16-4-2-1-3-5-16;;/h1-5,17-19,21H,6-15H2;2*1H
InChIKeyOUWSDUYOJBLYEV-UHFFFAOYSA-N
XLogP3.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride with MolForge

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Related Compounds

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 119876167
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(5-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 119882175
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119860795
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(2-phenylethoxy)piperidin-1-yl]ethanone;hydrochloride
CID 119741416
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 79607332
1-(4-benzylpiperazin-1-yl)-2-(cyclopropylmethylamino)ethanone;dihydrochloride
CID 119826750
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119748135
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(N-methylanilino)piperidin-1-yl]ethanone
CID 119900206
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119836910
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119857669
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119827516

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride (CID 119826752) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride is Cl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride?
The InChIKey is OUWSDUYOJBLYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O.2ClH/c24-20(14-17-12-18-6-7-19(13-17)21-18)23-10-8-22(9-11-23)15-16-4-2-1-3-5-16;;/h1-5,17-19,21H,6-15H2;2*1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride has a molecular weight of 400.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride is sourced from PubChem (CID 119826752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).