2-benzhydryl-N-[(2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C31H36N2O — CID 6426122

IUPAC2-benzhydryl-N-[(2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESC=C(C)c1ccc(OC)c(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C31H36N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,25,29-32H,1,16-19,21H2,2-3H3
InChIKeyCVTMENNEXOZZEZ-UHFFFAOYSA-N
MW452.64 g/mol
LogP6.11
Rot. Bonds8

About 2-benzhydryl-N-[(2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

2-benzhydryl-N-[(2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 6426122) has the molecular formula C31H36N2O and a molecular weight of 452.64 g/mol. Its IUPAC name is 2-benzhydryl-N-[(2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name2-benzhydryl-N-[(2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID6426122
Molecular FormulaC31H36N2O
Molecular Weight452.64 g/mol
Exact Mass452.28
IUPAC Name2-benzhydryl-N-[(2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESC=C(C)c1ccc(OC)c(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C31H36N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,25,29-32H,1,16-19,21H2,2-3H3
InChIKeyCVTMENNEXOZZEZ-UHFFFAOYSA-N
XLogP6.11
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-N-[(2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of 2-benzhydryl-N-[(2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 6426122) is 2-benzhydryl-N-[(2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for 2-benzhydryl-N-[(2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for 2-benzhydryl-N-[(2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is C=C(C)c1ccc(OC)c(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-benzhydryl-N-[(2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is CVTMENNEXOZZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,25,29-32H,1,16-19,21H2,2-3H3.
What are the key properties of 2-benzhydryl-N-[(2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
2-benzhydryl-N-[(2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 452.64 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-N-[(2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 6426122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).