1-benzyl-2-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]amino]imidazole-4,5-dicarbonitrile;hydrobromide

C28H32BrN5O2 — CID 87858815

About 1-benzyl-2-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]amino]imidazole-4,5-dicarbonitrile;hydrobromide

1-benzyl-2-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]amino]imidazole-4,5-dicarbonitrile;hydrobromide (PubChem CID 87858815) has the molecular formula C28H32BrN5O2 and a molecular weight of 550.50 g/mol. Its IUPAC name is 1-benzyl-2-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]amino]imidazole-4,5-dicarbonitrile;hydrobromide.

Molecular Properties

• Compound Name: 1-benzyl-2-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]amino]imidazole-4,5-dicarbonitrile;hydrobromide
• PubChem CID: 87858815
• Molecular Formula: C28H32BrN5O2
• Molecular Weight: 550.50 g/mol
• Exact Mass: 549.17
• IUPAC Name: 1-benzyl-2-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]amino]imidazole-4,5-dicarbonitrile;hydrobromide
• SMILES: Br.CC(C)(C)c1cc(C(=O)CNc2nc(C#N)c(C#N)n2Cc2ccccc2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C28H31N5O2.BrH/c1-27(2,3)20-12-19(13-21(25(20)35)28(4,5)6)24(34)16-31-26-32-22(14-29)23(15-30)33(26)17-18-10-8-7-9-11-18;/h7-13,35H,16-17H2,1-6H3,(H,31,32);1H
• InChIKey: XTDUFHFDGRGHAV-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 114.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.50
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]amino]imidazole-4,5-dicarbonitrile;hydrobromide?

The IUPAC name of 1-benzyl-2-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]amino]imidazole-4,5-dicarbonitrile;hydrobromide (CID 87858815) is 1-benzyl-2-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]amino]imidazole-4,5-dicarbonitrile;hydrobromide.

What is the SMILES notation for 1-benzyl-2-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]amino]imidazole-4,5-dicarbonitrile;hydrobromide?

The canonical SMILES for 1-benzyl-2-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]amino]imidazole-4,5-dicarbonitrile;hydrobromide is Br.CC(C)(C)c1cc(C(=O)CNc2nc(C#N)c(C#N)n2Cc2ccccc2)cc(C(C)(C)C)c1O.

What is the InChIKey of 1-benzyl-2-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]amino]imidazole-4,5-dicarbonitrile;hydrobromide?

The InChIKey is XTDUFHFDGRGHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2.BrH/c1-27(2,3)20-12-19(13-21(25(20)35)28(4,5)6)24(34)16-31-26-32-22(14-29)23(15-30)33(26)17-18-10-8-7-9-11-18;/h7-13,35H,16-17H2,1-6H3,(H,31,32);1H.

What are the key properties of 1-benzyl-2-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]amino]imidazole-4,5-dicarbonitrile;hydrobromide?

1-benzyl-2-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]amino]imidazole-4,5-dicarbonitrile;hydrobromide has a molecular weight of 550.50 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]amino]imidazole-4,5-dicarbonitrile;hydrobromide is sourced from PubChem (CID 87858815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).