[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone

C25H27ClN2O3 — CID 19294853

About [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone

[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone (PubChem CID 19294853) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone
• PubChem CID: 19294853
• Molecular Formula: C25H27ClN2O3
• Molecular Weight: 438.96 g/mol
• Exact Mass: 438.17
• IUPAC Name: [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone
• SMILES: Cc1cc(C)cc(OCc2ccc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)o2)c1
• InChI: InChI=1S/C25H27ClN2O3/c1-18-13-19(2)15-22(14-18)30-17-21-7-8-24(31-21)25(29)28-11-9-27(10-12-28)16-20-5-3-4-6-23(20)26/h3-8,13-15H,9-12,16-17H2,1-2H3
• InChIKey: CVDDHEXGTOJNKV-UHFFFAOYSA-N
• XLogP: 5.09
• 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	438.96
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone?

The IUPAC name of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone (CID 19294853) is [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone.

What is the SMILES notation for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone?

The canonical SMILES for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone is Cc1cc(C)cc(OCc2ccc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)o2)c1.

What is the InChIKey of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone?

The InChIKey is CVDDHEXGTOJNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-18-13-19(2)15-22(14-18)30-17-21-7-8-24(31-21)25(29)28-11-9-27(10-12-28)16-20-5-3-4-6-23(20)26/h3-8,13-15H,9-12,16-17H2,1-2H3.

What are the key properties of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone?

[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone has a molecular weight of 438.96 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 19294853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).