(3E)-2-benzhydryl-3-(2-phenylethylidene)-1-azabicyclo[2.2.2]octane

C28H29N — CID 11552633

IUPAC(3E)-2-benzhydryl-3-(2-phenylethylidene)-1-azabicyclo[2.2.2]octane
SMILESC(\Cc1ccccc1)=C1\C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29N/c1-4-10-22(11-5-1)16-17-26-23-18-20-29(21-19-23)28(26)27(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,17,23,27-28H,16,18-21H2/b26-17+
InChIKeyDTSJBNQOGPSNTC-YZSQISJMSA-N
MW379.55 g/mol
LogP6.08
Rot. Bonds5

About (3E)-2-benzhydryl-3-(2-phenylethylidene)-1-azabicyclo[2.2.2]octane

(3E)-2-benzhydryl-3-(2-phenylethylidene)-1-azabicyclo[2.2.2]octane (PubChem CID 11552633) has the molecular formula C28H29N and a molecular weight of 379.55 g/mol. Its IUPAC name is (3E)-2-benzhydryl-3-(2-phenylethylidene)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3E)-2-benzhydryl-3-(2-phenylethylidene)-1-azabicyclo[2.2.2]octane
PubChem CID11552633
Molecular FormulaC28H29N
Molecular Weight379.55 g/mol
Exact Mass379.23
IUPAC Name(3E)-2-benzhydryl-3-(2-phenylethylidene)-1-azabicyclo[2.2.2]octane
SMILESC(\Cc1ccccc1)=C1\C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29N/c1-4-10-22(11-5-1)16-17-26-23-18-20-29(21-19-23)28(26)27(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,17,23,27-28H,16,18-21H2/b26-17+
InChIKeyDTSJBNQOGPSNTC-YZSQISJMSA-N
XLogP6.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-benzhydryl-3-(2-phenylethylidene)-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3E)-2-benzhydryl-3-(2-phenylethylidene)-1-azabicyclo[2.2.2]octane (CID 11552633) is (3E)-2-benzhydryl-3-(2-phenylethylidene)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3E)-2-benzhydryl-3-(2-phenylethylidene)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3E)-2-benzhydryl-3-(2-phenylethylidene)-1-azabicyclo[2.2.2]octane is C(\Cc1ccccc1)=C1\C2CCN(CC2)C1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3E)-2-benzhydryl-3-(2-phenylethylidene)-1-azabicyclo[2.2.2]octane?
The InChIKey is DTSJBNQOGPSNTC-YZSQISJMSA-N. The full InChI is InChI=1S/C28H29N/c1-4-10-22(11-5-1)16-17-26-23-18-20-29(21-19-23)28(26)27(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,17,23,27-28H,16,18-21H2/b26-17+.
What are the key properties of (3E)-2-benzhydryl-3-(2-phenylethylidene)-1-azabicyclo[2.2.2]octane?
(3E)-2-benzhydryl-3-(2-phenylethylidene)-1-azabicyclo[2.2.2]octane has a molecular weight of 379.55 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-benzhydryl-3-(2-phenylethylidene)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 11552633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).