2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone

C21H31N3O — CID 119889839

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone
SMILESCN(C)c1cccc(C2CCCN2C(=O)CC2CC3CCC(C2)N3)c1
InChIInChI=1S/C21H31N3O/c1-23(2)19-6-3-5-16(14-19)20-7-4-10-24(20)21(25)13-15-11-17-8-9-18(12-15)22-17/h3,5-6,14-15,17-18,20,22H,4,7-13H2,1-2H3
InChIKeyQIAJAIPBMRVSTC-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.34
Rot. Bonds4

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone (PubChem CID 119889839) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone
PubChem CID119889839
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone
SMILESCN(C)c1cccc(C2CCCN2C(=O)CC2CC3CCC(C2)N3)c1
InChIInChI=1S/C21H31N3O/c1-23(2)19-6-3-5-16(14-19)20-7-4-10-24(20)21(25)13-15-11-17-8-9-18(12-15)22-17/h3,5-6,14-15,17-18,20,22H,4,7-13H2,1-2H3
InChIKeyQIAJAIPBMRVSTC-UHFFFAOYSA-N
XLogP3.34
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 119700970
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119721663
2-(4-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119889816
1-[(2R)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2-(2-hydroxyphenoxy)ethanone
CID 97237633
3-(2-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]propan-1-one;dihydrochloride
CID 120613264
2-(azetidin-3-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 64610151
1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-5-(4-methoxyphenyl)pentan-1-one
CID 86968725
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-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 119829503
[(2S)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 124566567
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylazetidin-3-yl)oxyethanone
CID 102611255
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone
CID 119889847

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone (CID 119889839) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone is CN(C)c1cccc(C2CCCN2C(=O)CC2CC3CCC(C2)N3)c1.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone?
The InChIKey is QIAJAIPBMRVSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-23(2)19-6-3-5-16(14-19)20-7-4-10-24(20)21(25)13-15-11-17-8-9-18(12-15)22-17/h3,5-6,14-15,17-18,20,22H,4,7-13H2,1-2H3.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone has a molecular weight of 341.50 g/mol, XLogP of 3.34, 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-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 119889839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).