1-[(4-bromophenyl)methyl]-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]benzimidazol-2-imine

C25H22BrN3O2 — CID 67429699

About 1-[(4-bromophenyl)methyl]-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]benzimidazol-2-imine

1-[(4-bromophenyl)methyl]-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]benzimidazol-2-imine (PubChem CID 67429699) has the molecular formula C25H22BrN3O2 and a molecular weight of 476.37 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]benzimidazol-2-imine.

Molecular Properties

• Compound Name: 1-[(4-bromophenyl)methyl]-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]benzimidazol-2-imine
• PubChem CID: 67429699
• Molecular Formula: C25H22BrN3O2
• Molecular Weight: 476.37 g/mol
• Exact Mass: 475.09
• IUPAC Name: 1-[(4-bromophenyl)methyl]-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]benzimidazol-2-imine
• SMILES: [H]/N=c1\n(Cc2ccc(Br)cc2)c2ccccc2n1C(C1=CC=CCC1)C1=COC=CO1
• InChI: InChI=1S/C25H22BrN3O2/c26-20-12-10-18(11-13-20)16-28-21-8-4-5-9-22(21)29(25(28)27)24(19-6-2-1-3-7-19)23-17-30-14-15-31-23/h1-2,4-6,8-15,17,24,27H,3,7,16H2/b27-25+
• InChIKey: XTYRKQSFQXULSJ-IMVLJIQESA-N
• XLogP: 5.91
• TPSA: 52.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.37
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]benzimidazol-2-imine?

The IUPAC name of 1-[(4-bromophenyl)methyl]-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]benzimidazol-2-imine (CID 67429699) is 1-[(4-bromophenyl)methyl]-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]benzimidazol-2-imine.

What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]benzimidazol-2-imine?

The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]benzimidazol-2-imine is [H]/N=c1\n(Cc2ccc(Br)cc2)c2ccccc2n1C(C1=CC=CCC1)C1=COC=CO1.

What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]benzimidazol-2-imine?

The InChIKey is XTYRKQSFQXULSJ-IMVLJIQESA-N. The full InChI is InChI=1S/C25H22BrN3O2/c26-20-12-10-18(11-13-20)16-28-21-8-4-5-9-22(21)29(25(28)27)24(19-6-2-1-3-7-19)23-17-30-14-15-31-23/h1-2,4-6,8-15,17,24,27H,3,7,16H2/b27-25+.

What are the key properties of 1-[(4-bromophenyl)methyl]-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]benzimidazol-2-imine?

1-[(4-bromophenyl)methyl]-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]benzimidazol-2-imine has a molecular weight of 476.37 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromophenyl)methyl]-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]benzimidazol-2-imine is sourced from PubChem (CID 67429699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).