2-benzhydryl-3-[(3-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octane

C27H28N2O3 — CID 19797429

IUPAC2-benzhydryl-3-[(3-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octane
SMILESO=[N+]([O-])c1cccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H28N2O3/c30-29(31)24-13-7-8-20(18-24)19-32-27-23-14-16-28(17-15-23)26(27)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18,23,25-27H,14-17,19H2
InChIKeyJRNWVEJTBSFZTD-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.41
Rot. Bonds7

About 2-benzhydryl-3-[(3-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octane

2-benzhydryl-3-[(3-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octane (PubChem CID 19797429) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-benzhydryl-3-[(3-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-benzhydryl-3-[(3-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octane
PubChem CID19797429
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name2-benzhydryl-3-[(3-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octane
SMILESO=[N+]([O-])c1cccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H28N2O3/c30-29(31)24-13-7-8-20(18-24)19-32-27-23-14-16-28(17-15-23)26(27)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18,23,25-27H,14-17,19H2
InChIKeyJRNWVEJTBSFZTD-UHFFFAOYSA-N
XLogP5.41
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-3-[(3-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2-benzhydryl-3-[(3-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octane (CID 19797429) is 2-benzhydryl-3-[(3-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-benzhydryl-3-[(3-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-benzhydryl-3-[(3-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octane is O=[N+]([O-])c1cccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-benzhydryl-3-[(3-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The InChIKey is JRNWVEJTBSFZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c30-29(31)24-13-7-8-20(18-24)19-32-27-23-14-16-28(17-15-23)26(27)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18,23,25-27H,14-17,19H2.
What are the key properties of 2-benzhydryl-3-[(3-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octane?
2-benzhydryl-3-[(3-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octane has a molecular weight of 428.53 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-3-[(3-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 19797429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).