1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone

C23H28N2O2 — CID 119635291

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone (PubChem CID 119635291) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone
• PubChem CID: 119635291
• Molecular Formula: C23H28N2O2
• Molecular Weight: 364.49 g/mol
• Exact Mass: 364.22
• IUPAC Name: 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone
• SMILES: Cc1ccccc1COc1cccc(CC(=O)N2CCC3CCC(C2)N3)c1
• InChI: InChI=1S/C23H28N2O2/c1-17-5-2-3-7-19(17)16-27-22-8-4-6-18(13-22)14-23(26)25-12-11-20-9-10-21(15-25)24-20/h2-8,13,20-21,24H,9-12,14-16H2,1H3
• InChIKey: KVOMJWHHYMJJTM-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.49
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone?

The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone (CID 119635291) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone.

What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone?

The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone is Cc1ccccc1COc1cccc(CC(=O)N2CCC3CCC(C2)N3)c1.

What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone?

The InChIKey is KVOMJWHHYMJJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-17-5-2-3-7-19(17)16-27-22-8-4-6-18(13-22)14-23(26)25-12-11-20-9-10-21(15-25)24-20/h2-8,13,20-21,24H,9-12,14-16H2,1H3.

What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone?

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone has a molecular weight of 364.49 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone is sourced from PubChem (CID 119635291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).