2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]ethanone;dihydrochloride

C18H35Cl2N3O — CID 119895924

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]ethanone;dihydrochloride
SMILESCCCN(C)CC1CCN(C(=O)CC2CC3CCC(C2)N3)C1.Cl.Cl
InChIInChI=1S/C18H33N3O.2ClH/c1-3-7-20(2)12-14-6-8-21(13-14)18(22)11-15-9-16-4-5-17(10-15)19-16;;/h14-17,19H,3-13H2,1-2H3;2*1H
InChIKeyMWINVRSXIIASBY-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.94
Rot. Bonds6

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]ethanone;dihydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]ethanone;dihydrochloride (PubChem CID 119895924) has the molecular formula C18H35Cl2N3O and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]ethanone;dihydrochloride
PubChem CID119895924
Molecular FormulaC18H35Cl2N3O
Molecular Weight380.40 g/mol
Exact Mass379.22
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]ethanone;dihydrochloride
SMILESCCCN(C)CC1CCN(C(=O)CC2CC3CCC(C2)N3)C1.Cl.Cl
InChIInChI=1S/C18H33N3O.2ClH/c1-3-7-20(2)12-14-6-8-21(13-14)18(22)11-15-9-16-4-5-17(10-15)19-16;;/h14-17,19H,3-13H2,1-2H3;2*1H
InChIKeyMWINVRSXIIASBY-UHFFFAOYSA-N
XLogP2.94
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 119896702
1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-butyl-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119738397
3-amino-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]butan-1-one
CID 119895941
4-(methylamino)-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]butan-1-one
CID 119895901
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 79607325
1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-pentan-2-ylpiperidine-3-carboxamide;hydrochloride
CID 119763244
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 79607332
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(2-methylpropyl)piperidin-1-yl]ethanone;hydrochloride
CID 119807830
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-propan-2-ylazepan-1-yl)ethanone;hydrochloride
CID 119787865
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone
CID 119786515
1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-propylpiperidine-3-carboxamide
CID 119763386

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]ethanone;dihydrochloride (CID 119895924) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]ethanone;dihydrochloride is CCCN(C)CC1CCN(C(=O)CC2CC3CCC(C2)N3)C1.Cl.Cl.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]ethanone;dihydrochloride?
The InChIKey is MWINVRSXIIASBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O.2ClH/c1-3-7-20(2)12-14-6-8-21(13-14)18(22)11-15-9-16-4-5-17(10-15)19-16;;/h14-17,19H,3-13H2,1-2H3;2*1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]ethanone;dihydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]ethanone;dihydrochloride has a molecular weight of 380.40 g/mol, XLogP of 2.94, 6 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-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119895924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).