3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile

C18H21N3O — CID 131639100

IUPAC3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2C3CCC2CN(CC2CC2)C3)c1
InChIInChI=1S/C18H21N3O/c19-9-14-2-1-3-15(8-14)18(22)21-16-6-7-17(21)12-20(11-16)10-13-4-5-13/h1-3,8,13,16-17H,4-7,10-12H2
InChIKeyATFNDQFZVNEENF-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.26
Rot. Bonds3

About 3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile

3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile (PubChem CID 131639100) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile
PubChem CID131639100
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2C3CCC2CN(CC2CC2)C3)c1
InChIInChI=1S/C18H21N3O/c19-9-14-2-1-3-15(8-14)18(22)21-16-6-7-17(21)12-20(11-16)10-13-4-5-13/h1-3,8,13,16-17H,4-7,10-12H2
InChIKeyATFNDQFZVNEENF-UHFFFAOYSA-N
XLogP2.26
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile
CID 63762536
3-(3-chloro-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile
CID 63763140
3-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)benzonitrile
CID 90627106
3-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile
CID 97458976
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 131657094
3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile
CID 131701888
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile
CID 90504865
3-(2-formylpyrrolidine-1-carbonyl)benzonitrile
CID 146357937
3-(3-piperidin-1-ylpyrrolidine-1-carbonyl)benzonitrile
CID 63515337
3-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane-2-carbonyl]benzonitrile
CID 131692689

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile?
The IUPAC name of 3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile (CID 131639100) is 3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile.
What is the SMILES notation for 3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile?
The canonical SMILES for 3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2C3CCC2CN(CC2CC2)C3)c1.
What is the InChIKey of 3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile?
The InChIKey is ATFNDQFZVNEENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c19-9-14-2-1-3-15(8-14)18(22)21-16-6-7-17(21)12-20(11-16)10-13-4-5-13/h1-3,8,13,16-17H,4-7,10-12H2.
What are the key properties of 3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile?
3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile has a molecular weight of 295.39 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile is sourced from PubChem (CID 131639100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).