(2R,3R)-2-benzhydryl-N-(2-ethoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine;hydrate

C29H36N2O2 — CID 67825612

IUPAC(2R,3R)-2-benzhydryl-N-(2-ethoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine;hydrate
SMILESCCOc1ccccc1N(C)[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1.O
InChIInChI=1S/C29H34N2O.H2O/c1-3-32-26-17-11-10-16-25(26)30(2)28-24-18-20-31(21-19-24)29(28)27(22-12-6-4-7-13-22)23-14-8-5-9-15-23;/h4-17,24,27-29H,3,18-21H2,1-2H3;1H2/t28-,29-;/m1./s1
InChIKeyZAVOSQPETASJNO-PQQSRXGVSA-N
MW444.62 g/mol
LogP4.99
Rot. Bonds7

About (2R,3R)-2-benzhydryl-N-(2-ethoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine;hydrate

(2R,3R)-2-benzhydryl-N-(2-ethoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine;hydrate (PubChem CID 67825612) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is (2R,3R)-2-benzhydryl-N-(2-ethoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine;hydrate.

Molecular Properties

Compound Name(2R,3R)-2-benzhydryl-N-(2-ethoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine;hydrate
PubChem CID67825612
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name(2R,3R)-2-benzhydryl-N-(2-ethoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine;hydrate
SMILESCCOc1ccccc1N(C)[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1.O
InChIInChI=1S/C29H34N2O.H2O/c1-3-32-26-17-11-10-16-25(26)30(2)28-24-18-20-31(21-19-24)29(28)27(22-12-6-4-7-13-22)23-14-8-5-9-15-23;/h4-17,24,27-29H,3,18-21H2,1-2H3;1H2/t28-,29-;/m1./s1
InChIKeyZAVOSQPETASJNO-PQQSRXGVSA-N
XLogP4.99
TPSA47.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-benzhydryl-N-(2-ethoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine;hydrate?
The IUPAC name of (2R,3R)-2-benzhydryl-N-(2-ethoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine;hydrate (CID 67825612) is (2R,3R)-2-benzhydryl-N-(2-ethoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine;hydrate.
What is the SMILES notation for (2R,3R)-2-benzhydryl-N-(2-ethoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine;hydrate?
The canonical SMILES for (2R,3R)-2-benzhydryl-N-(2-ethoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine;hydrate is CCOc1ccccc1N(C)[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1.O.
What is the InChIKey of (2R,3R)-2-benzhydryl-N-(2-ethoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine;hydrate?
The InChIKey is ZAVOSQPETASJNO-PQQSRXGVSA-N. The full InChI is InChI=1S/C29H34N2O.H2O/c1-3-32-26-17-11-10-16-25(26)30(2)28-24-18-20-31(21-19-24)29(28)27(22-12-6-4-7-13-22)23-14-8-5-9-15-23;/h4-17,24,27-29H,3,18-21H2,1-2H3;1H2/t28-,29-;/m1./s1.
What are the key properties of (2R,3R)-2-benzhydryl-N-(2-ethoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine;hydrate?
(2R,3R)-2-benzhydryl-N-(2-ethoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine;hydrate has a molecular weight of 444.62 g/mol, XLogP of 4.99, 7 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-ethoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine;hydrate is sourced from PubChem (CID 67825612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).