11-benzyl-5-ethoxy-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride

C21H26ClNO — CID 18415760

IUPAC11-benzyl-5-ethoxy-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride
SMILESCCOc1ccc2c(c1)CC1CC2CN(Cc2ccccc2)C1.Cl
InChIInChI=1S/C21H25NO.ClH/c1-2-23-20-8-9-21-18(12-20)10-17-11-19(21)15-22(14-17)13-16-6-4-3-5-7-16;/h3-9,12,17,19H,2,10-11,13-15H2,1H3;1H
InChIKeyLITWFUTYCOPBPF-UHFFFAOYSA-N
MW343.90 g/mol
LogP4.67
Rot. Bonds4

About 11-benzyl-5-ethoxy-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride

11-benzyl-5-ethoxy-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride (PubChem CID 18415760) has the molecular formula C21H26ClNO and a molecular weight of 343.90 g/mol. Its IUPAC name is 11-benzyl-5-ethoxy-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride.

Molecular Properties

Compound Name11-benzyl-5-ethoxy-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride
PubChem CID18415760
Molecular FormulaC21H26ClNO
Molecular Weight343.90 g/mol
Exact Mass343.17
IUPAC Name11-benzyl-5-ethoxy-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride
SMILESCCOc1ccc2c(c1)CC1CC2CN(Cc2ccccc2)C1.Cl
InChIInChI=1S/C21H25NO.ClH/c1-2-23-20-8-9-21-18(12-20)10-17-11-19(21)15-22(14-17)13-16-6-4-3-5-7-16;/h3-9,12,17,19H,2,10-11,13-15H2,1H3;1H
InChIKeyLITWFUTYCOPBPF-UHFFFAOYSA-N
XLogP4.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.90
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 11-benzyl-5-ethoxy-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-5-ethoxy-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride?
The IUPAC name of 11-benzyl-5-ethoxy-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride (CID 18415760) is 11-benzyl-5-ethoxy-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride.
What is the SMILES notation for 11-benzyl-5-ethoxy-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride?
The canonical SMILES for 11-benzyl-5-ethoxy-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride is CCOc1ccc2c(c1)CC1CC2CN(Cc2ccccc2)C1.Cl.
What is the InChIKey of 11-benzyl-5-ethoxy-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride?
The InChIKey is LITWFUTYCOPBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO.ClH/c1-2-23-20-8-9-21-18(12-20)10-17-11-19(21)15-22(14-17)13-16-6-4-3-5-7-16;/h3-9,12,17,19H,2,10-11,13-15H2,1H3;1H.
What are the key properties of 11-benzyl-5-ethoxy-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride?
11-benzyl-5-ethoxy-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride has a molecular weight of 343.90 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-5-ethoxy-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride is sourced from PubChem (CID 18415760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).