2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylamino]benzonitrile

C29H26N4O2 — CID 22324935

About 2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylamino]benzonitrile

2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylamino]benzonitrile (PubChem CID 22324935) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylamino]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylamino]benzonitrile
• PubChem CID: 22324935
• Molecular Formula: C29H26N4O2
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.21
• IUPAC Name: 2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylamino]benzonitrile
• SMILES: N#Cc1ccccc1NCc1c(OC(Cn2ccnc2)c2ccccc2)ccc2c1CCCC2=O
• InChI: InChI=1S/C29H26N4O2/c30-17-22-9-4-5-11-26(22)32-18-25-23-10-6-12-27(34)24(23)13-14-28(25)35-29(19-33-16-15-31-20-33)21-7-2-1-3-8-21/h1-5,7-9,11,13-16,20,29,32H,6,10,12,18-19H2
• InChIKey: WNEWWLOVUQDUQM-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylamino]benzonitrile?

The IUPAC name of 2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylamino]benzonitrile (CID 22324935) is 2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylamino]benzonitrile.

What is the SMILES notation for 2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylamino]benzonitrile?

The canonical SMILES for 2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylamino]benzonitrile is N#Cc1ccccc1NCc1c(OC(Cn2ccnc2)c2ccccc2)ccc2c1CCCC2=O.

What is the InChIKey of 2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylamino]benzonitrile?

The InChIKey is WNEWWLOVUQDUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2/c30-17-22-9-4-5-11-26(22)32-18-25-23-10-6-12-27(34)24(23)13-14-28(25)35-29(19-33-16-15-31-20-33)21-7-2-1-3-8-21/h1-5,7-9,11,13-16,20,29,32H,6,10,12,18-19H2.

What are the key properties of 2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylamino]benzonitrile?

2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylamino]benzonitrile has a molecular weight of 462.55 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylamino]benzonitrile is sourced from PubChem (CID 22324935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).