3,4-dimethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane

C22H25NO — CID 162296056

IUPAC3,4-dimethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane
SMILESCc1cc2oc3ccccc3c2cc1N1C2CCC(C)(CC2)C1C
InChIInChI=1S/C22H25NO/c1-14-12-21-18(17-6-4-5-7-20(17)24-21)13-19(14)23-15(2)22(3)10-8-16(23)9-11-22/h4-7,12-13,15-16H,8-11H2,1-3H3
InChIKeyANCJPLKMAYVGPJ-UHFFFAOYSA-N
MW319.45 g/mol
LogP6.05
Rot. Bonds1

About 3,4-dimethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane

3,4-dimethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane (PubChem CID 162296056) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is 3,4-dimethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3,4-dimethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane
PubChem CID162296056
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Name3,4-dimethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane
SMILESCc1cc2oc3ccccc3c2cc1N1C2CCC(C)(CC2)C1C
InChIInChI=1S/C22H25NO/c1-14-12-21-18(17-6-4-5-7-20(17)24-21)13-19(14)23-15(2)22(3)10-8-16(23)9-11-22/h4-7,12-13,15-16H,8-11H2,1-3H3
InChIKeyANCJPLKMAYVGPJ-UHFFFAOYSA-N
XLogP6.05
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.45
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1,3,4,5-tetramethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane
CID 137454517
(3S)-2,3-dimethyl-4-(3-methyldibenzofuran-2-yl)-3,5-dihydro-1H-2,4-benzodiazepine
CID 137454756
(10S)-10-methyl-11-(3-methyldibenzofuran-2-yl)-9,11-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene
CID 137454524
(4S)-2-(2,6-dimethylphenyl)-4-methyl-3-(3-methyldibenzofuran-2-yl)-5-phenyl-1,3-thiazolidine
CID 162706540
CID 164706114
CID 164706114
6-methyl-7-(3-methyldibenzofuran-2-yl)-1,3,5-triazatricyclo[3.3.1.13,7]decane
CID 162296779
(5S)-2-tert-butyl-5-methyl-1-(3-methyldibenzofuran-2-yl)-3-phenyl-4-propan-2-ylimidazolidine
CID 162706168
1,2-dimethyl-4-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane
CID 165097703
10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;ethane
CID 154692122
2,2,9-trimethyl-5-(3-methyldibenzofuran-2-yl)-1-azatricyclo[3.3.1.13,7]decane
CID 162295435
(2S)-1-ethyl-2-methyl-3-(2-methyldibenzofuran-3-yl)-2H-imidazole
CID 170175055
3-(4-methylcyclohexyl)dibenzofuran
CID 134344600

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane?
The IUPAC name of 3,4-dimethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane (CID 162296056) is 3,4-dimethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3,4-dimethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane?
The canonical SMILES for 3,4-dimethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane is Cc1cc2oc3ccccc3c2cc1N1C2CCC(C)(CC2)C1C.
What is the InChIKey of 3,4-dimethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane?
The InChIKey is ANCJPLKMAYVGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO/c1-14-12-21-18(17-6-4-5-7-20(17)24-21)13-19(14)23-15(2)22(3)10-8-16(23)9-11-22/h4-7,12-13,15-16H,8-11H2,1-3H3.
What are the key properties of 3,4-dimethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane?
3,4-dimethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane has a molecular weight of 319.45 g/mol, XLogP of 6.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 162296056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).