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

C29H36N2O2 — CID 67825610

IUPAC(2S,3R)-2-benzhydryl-N-[(2-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrate
SMILESCCOc1ccccc1CN[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1.O
InChIInChI=1S/C29H34N2O.H2O/c1-2-32-26-16-10-9-15-25(26)21-30-28-24-17-19-31(20-18-24)29(28)27(22-11-5-3-6-12-22)23-13-7-4-8-14-23;/h3-16,24,27-30H,2,17-21H2,1H3;1H2/t28-,29+;/m1./s1
InChIKeyGCYZXEMSQMCMAK-XZVFQGBBSA-N
MW444.62 g/mol
LogP4.65
Rot. Bonds8

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

(2S,3R)-2-benzhydryl-N-[(2-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrate (PubChem CID 67825610) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is (2S,3R)-2-benzhydryl-N-[(2-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrate.

Molecular Properties

Compound Name(2S,3R)-2-benzhydryl-N-[(2-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrate
PubChem CID67825610
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name(2S,3R)-2-benzhydryl-N-[(2-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrate
SMILESCCOc1ccccc1CN[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1.O
InChIInChI=1S/C29H34N2O.H2O/c1-2-32-26-16-10-9-15-25(26)21-30-28-24-17-19-31(20-18-24)29(28)27(22-11-5-3-6-12-22)23-13-7-4-8-14-23;/h3-16,24,27-30H,2,17-21H2,1H3;1H2/t28-,29+;/m1./s1
InChIKeyGCYZXEMSQMCMAK-XZVFQGBBSA-N
XLogP4.65
TPSA56.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[(2-methoxyphenyl)methyl]-2-[(2-methoxyphenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67918767
(2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 67918504
(2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67825428
2-[(2,4-dichlorophenyl)-phenylmethyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 57133817
(2R)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine
CID 174907916
2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10160487
2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10183580
(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
(2S,3S,4R)-2-benzhydryl-N-[(2-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 23376848
2-benzhydryl-N-(quinolin-8-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride
CID 19811798
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 19811792
2-benzhydryl-N-[(3-methoxythiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 19811737

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-benzhydryl-N-[(2-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrate?
The IUPAC name of (2S,3R)-2-benzhydryl-N-[(2-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrate (CID 67825610) is (2S,3R)-2-benzhydryl-N-[(2-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrate.
What is the SMILES notation for (2S,3R)-2-benzhydryl-N-[(2-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrate?
The canonical SMILES for (2S,3R)-2-benzhydryl-N-[(2-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrate is CCOc1ccccc1CN[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1.O.
What is the InChIKey of (2S,3R)-2-benzhydryl-N-[(2-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrate?
The InChIKey is GCYZXEMSQMCMAK-XZVFQGBBSA-N. The full InChI is InChI=1S/C29H34N2O.H2O/c1-2-32-26-16-10-9-15-25(26)21-30-28-24-17-19-31(20-18-24)29(28)27(22-11-5-3-6-12-22)23-13-7-4-8-14-23;/h3-16,24,27-30H,2,17-21H2,1H3;1H2/t28-,29+;/m1./s1.
What are the key properties of (2S,3R)-2-benzhydryl-N-[(2-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrate?
(2S,3R)-2-benzhydryl-N-[(2-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrate has a molecular weight of 444.62 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-benzhydryl-N-[(2-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrate is sourced from PubChem (CID 67825610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).