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

C20H31Cl2N3O — CID 119860795

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C20H29N3O.2ClH/c24-20(15-16-13-17-7-8-18(14-16)21-17)23-10-4-9-22(11-12-23)19-5-2-1-3-6-19;;/h1-3,5-6,16-18,21H,4,7-15H2;2*1H
InChIKeyDTKCNDSKJDBMBF-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.49
Rot. Bonds3

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

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride (PubChem CID 119860795) 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-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
PubChem CID119860795
Molecular FormulaC20H31Cl2N3O
Molecular Weight400.39 g/mol
Exact Mass399.18
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C20H29N3O.2ClH/c24-20(15-16-13-17-7-8-18(14-16)21-17)23-10-4-9-22(11-12-23)19-5-2-1-3-6-19;;/h1-3,5-6,16-18,21H,4,7-15H2;2*1H
InChIKeyDTKCNDSKJDBMBF-UHFFFAOYSA-N
XLogP3.49
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119827516
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119748135
2-cyclohexyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 806694
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826752
2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 92633834
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 119827979
1-(4-acetyl-1,4-diazepan-1-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 79610796
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 119826574
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone
CID 119895033
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 79607933
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride
CID 119879851
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(N-methylanilino)piperidin-1-yl]ethanone
CID 119900206

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride (CID 119860795) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride is Cl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCCN(c2ccccc2)CC1.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride?
The InChIKey is DTKCNDSKJDBMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O.2ClH/c24-20(15-16-13-17-7-8-18(14-16)21-17)23-10-4-9-22(11-12-23)19-5-2-1-3-6-19;;/h1-3,5-6,16-18,21H,4,7-15H2;2*1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride has a molecular weight of 400.39 g/mol, XLogP of 3.49, 3 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-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride is sourced from PubChem (CID 119860795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).