2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C20H22N4O2 — CID 18548649

IUPAC2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCN(C)CCOc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
InChIInChI=1S/C20H22N4O2/c1-23(2)12-13-26-15-8-6-14(7-9-15)19-22-17-5-3-4-16-18(17)24(19)11-10-21-20(16)25/h3-9H,10-13H2,1-2H3,(H,21,25)
InChIKeyIQNRQKKBRHKQHF-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.39
Rot. Bonds5

About 2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 18548649) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID18548649
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCN(C)CCOc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
InChIInChI=1S/C20H22N4O2/c1-23(2)12-13-26-15-8-6-14(7-9-15)19-22-17-5-3-4-16-18(17)24(19)11-10-21-20(16)25/h3-9H,10-13H2,1-2H3,(H,21,25)
InChIKeyIQNRQKKBRHKQHF-UHFFFAOYSA-N
XLogP2.39
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one 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 2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 18548649) is 2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CN(C)CCOc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.
What is the InChIKey of 2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is IQNRQKKBRHKQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-23(2)12-13-26-15-8-6-14(7-9-15)19-22-17-5-3-4-16-18(17)24(19)11-10-21-20(16)25/h3-9H,10-13H2,1-2H3,(H,21,25).
What are the key properties of 2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 350.42 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 18548649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).