(2R,3R)-2-benzhydryl-N-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine

C29H32N2O — CID 67825713

IUPAC(2R,3R)-2-benzhydryl-N-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCN(c1cccc2c1OCC2)[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32N2O/c1-30(25-14-8-13-24-17-20-32-29(24)25)27-23-15-18-31(19-16-23)28(27)26(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,23,26-28H,15-20H2,1H3/t27-,28-/m1/s1
InChIKeyTVVFDFNLGGNNMD-VSGBNLITSA-N
MW424.59 g/mol
LogP5.35
Rot. Bonds5

About (2R,3R)-2-benzhydryl-N-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine

(2R,3R)-2-benzhydryl-N-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 67825713) has the molecular formula C29H32N2O and a molecular weight of 424.59 g/mol. Its IUPAC name is (2R,3R)-2-benzhydryl-N-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3R)-2-benzhydryl-N-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID67825713
Molecular FormulaC29H32N2O
Molecular Weight424.59 g/mol
Exact Mass424.25
IUPAC Name(2R,3R)-2-benzhydryl-N-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCN(c1cccc2c1OCC2)[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32N2O/c1-30(25-14-8-13-24-17-20-32-29(24)25)27-23-15-18-31(19-16-23)28(27)26(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,23,26-28H,15-20H2,1H3/t27-,28-/m1/s1
InChIKeyTVVFDFNLGGNNMD-VSGBNLITSA-N
XLogP5.35
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,3R)-2-benzhydryl-N-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine with MolForge

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Related Compounds

(2R,3R)-2-benzhydryl-N-(2-fluorophenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 54043866
2-benzhydryl-N-methyl-N-(2-methylphenyl)-1-azabicyclo[2.2.1]heptan-3-amine
CID 57048052
(2R,3R)-2-benzhydryl-N-cyclopentyl-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 54495837
2-[bis(4-bromophenyl)methyl]-N-(2-methoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67825466
(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-amine
CID 67790073
2-benzhydryl-5-ethyl-N-(2-methoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67825350
2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 18921965
(2R)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine
CID 174907916
1-(2,3-dihydro-1-benzofuran-7-yl)ethanol
CID 68614116
N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)methanimine
CID 67825543
ethane;7-methyl-2,3-dihydro-1-benzofuran
CID 91503061
3-[2,3-dihydro-1-benzofuran-7-yl(methylamino)methyl]-N,N-dimethylaniline
CID 105189391

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-benzhydryl-N-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3R)-2-benzhydryl-N-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine (CID 67825713) is (2R,3R)-2-benzhydryl-N-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3R)-2-benzhydryl-N-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3R)-2-benzhydryl-N-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine is CN(c1cccc2c1OCC2)[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3R)-2-benzhydryl-N-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is TVVFDFNLGGNNMD-VSGBNLITSA-N. The full InChI is InChI=1S/C29H32N2O/c1-30(25-14-8-13-24-17-20-32-29(24)25)27-23-15-18-31(19-16-23)28(27)26(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,23,26-28H,15-20H2,1H3/t27-,28-/m1/s1.
What are the key properties of (2R,3R)-2-benzhydryl-N-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3R)-2-benzhydryl-N-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 424.59 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-benzhydryl-N-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 67825713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).