2-benzhydryl-3-[(2,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane

C29H33NO — CID 19797456

IUPAC2-benzhydryl-3-[(2,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
SMILESCc1ccc(C)c(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H33NO/c1-21-13-14-22(2)26(19-21)20-31-29-25-15-17-30(18-16-25)28(29)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19,25,27-29H,15-18,20H2,1-2H3
InChIKeyGETCFTYJLDUJTR-UHFFFAOYSA-N
MW411.59 g/mol
LogP6.11
Rot. Bonds6

About 2-benzhydryl-3-[(2,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane

2-benzhydryl-3-[(2,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane (PubChem CID 19797456) has the molecular formula C29H33NO and a molecular weight of 411.59 g/mol. Its IUPAC name is 2-benzhydryl-3-[(2,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-benzhydryl-3-[(2,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
PubChem CID19797456
Molecular FormulaC29H33NO
Molecular Weight411.59 g/mol
Exact Mass411.26
IUPAC Name2-benzhydryl-3-[(2,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
SMILESCc1ccc(C)c(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H33NO/c1-21-13-14-22(2)26(19-21)20-31-29-25-15-17-30(18-16-25)28(29)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19,25,27-29H,15-18,20H2,1-2H3
InChIKeyGETCFTYJLDUJTR-UHFFFAOYSA-N
XLogP6.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 67695442
2-benzhydryl-3-[(3-iodo-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 19797422
(2S,3S)-2-benzhydryl-3-[(3,5-diazidophenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 10253941
2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile;oxalic acid
CID 67695358
methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate
CID 19797457
[(1R)-2-[4-[(2,5-dimethylphenyl)methoxy]piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid
CID 90731051
2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 18921965
2-benzhydryl-N-methyl-N-(2-methylphenyl)-1-azabicyclo[2.2.1]heptan-3-amine
CID 57048052
(2S,3S,4R)-2-benzhydryl-N-[(2-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 23376848
(2R,3S)-2-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 139640163
N-[(2,5-dimethylphenyl)methyl]-1-phenylethanamine
CID 60684201
(3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-methylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 57051463

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-3-[(2,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2-benzhydryl-3-[(2,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane (CID 19797456) is 2-benzhydryl-3-[(2,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-benzhydryl-3-[(2,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-benzhydryl-3-[(2,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane is Cc1ccc(C)c(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-benzhydryl-3-[(2,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The InChIKey is GETCFTYJLDUJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO/c1-21-13-14-22(2)26(19-21)20-31-29-25-15-17-30(18-16-25)28(29)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19,25,27-29H,15-18,20H2,1-2H3.
What are the key properties of 2-benzhydryl-3-[(2,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
2-benzhydryl-3-[(2,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane has a molecular weight of 411.59 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-3-[(2,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 19797456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).