[4-(2,3-dimethylphenyl)phenyl] 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate

C22H26N2O2 — CID 10269338

IUPAC[4-(2,3-dimethylphenyl)phenyl] 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
SMILESCc1cccc(-c2ccc(OC(=O)N3CCN4CCC3CC4)cc2)c1C
InChIInChI=1S/C22H26N2O2/c1-16-4-3-5-21(17(16)2)18-6-8-20(9-7-18)26-22(25)24-15-14-23-12-10-19(24)11-13-23/h3-9,19H,10-15H2,1-2H3
InChIKeyJVJDJTYPVJHEKN-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.25
Rot. Bonds2

About [4-(2,3-dimethylphenyl)phenyl] 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate

[4-(2,3-dimethylphenyl)phenyl] 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate (PubChem CID 10269338) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)phenyl] 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)phenyl] 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
PubChem CID10269338
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name[4-(2,3-dimethylphenyl)phenyl] 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
SMILESCc1cccc(-c2ccc(OC(=O)N3CCN4CCC3CC4)cc2)c1C
InChIInChI=1S/C22H26N2O2/c1-16-4-3-5-21(17(16)2)18-6-8-20(9-7-18)26-22(25)24-15-14-23-12-10-19(24)11-13-23/h3-9,19H,10-15H2,1-2H3
InChIKeyJVJDJTYPVJHEKN-UHFFFAOYSA-N
XLogP4.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)phenyl] 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The IUPAC name of [4-(2,3-dimethylphenyl)phenyl] 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate (CID 10269338) is [4-(2,3-dimethylphenyl)phenyl] 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate.
What is the SMILES notation for [4-(2,3-dimethylphenyl)phenyl] 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The canonical SMILES for [4-(2,3-dimethylphenyl)phenyl] 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate is Cc1cccc(-c2ccc(OC(=O)N3CCN4CCC3CC4)cc2)c1C.
What is the InChIKey of [4-(2,3-dimethylphenyl)phenyl] 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The InChIKey is JVJDJTYPVJHEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-16-4-3-5-21(17(16)2)18-6-8-20(9-7-18)26-22(25)24-15-14-23-12-10-19(24)11-13-23/h3-9,19H,10-15H2,1-2H3.
What are the key properties of [4-(2,3-dimethylphenyl)phenyl] 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
[4-(2,3-dimethylphenyl)phenyl] 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)phenyl] 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate is sourced from PubChem (CID 10269338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).