[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone

C25H27BrN2O3 — CID 19333468

About [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone (PubChem CID 19333468) has the molecular formula C25H27BrN2O3 and a molecular weight of 483.41 g/mol. Its IUPAC name is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone
• PubChem CID: 19333468
• Molecular Formula: C25H27BrN2O3
• Molecular Weight: 483.41 g/mol
• Exact Mass: 482.12
• IUPAC Name: [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone
• SMILES: Cc1cccc(C)c1OCc1ccc(C(=O)N2CCN(Cc3ccccc3Br)CC2)o1
• InChI: InChI=1S/C25H27BrN2O3/c1-18-6-5-7-19(2)24(18)30-17-21-10-11-23(31-21)25(29)28-14-12-27(13-15-28)16-20-8-3-4-9-22(20)26/h3-11H,12-17H2,1-2H3
• InChIKey: OQGHBNVRRFTXCF-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 45.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.41
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone?

The IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone (CID 19333468) is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone.

What is the SMILES notation for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone?

The canonical SMILES for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone is Cc1cccc(C)c1OCc1ccc(C(=O)N2CCN(Cc3ccccc3Br)CC2)o1.

What is the InChIKey of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone?

The InChIKey is OQGHBNVRRFTXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O3/c1-18-6-5-7-19(2)24(18)30-17-21-10-11-23(31-21)25(29)28-14-12-27(13-15-28)16-20-8-3-4-9-22(20)26/h3-11H,12-17H2,1-2H3.

What are the key properties of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone?

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone has a molecular weight of 483.41 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 19333468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).