[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone

C28H34N2O3 — CID 19297067

About [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone

[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone (PubChem CID 19297067) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone
• PubChem CID: 19297067
• Molecular Formula: C28H34N2O3
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.26
• IUPAC Name: [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone
• SMILES: Cc1ccc(CN2CCN(C(=O)c3ccc(COc4cc(C)ccc4C(C)C)o3)CC2)cc1
• InChI: InChI=1S/C28H34N2O3/c1-20(2)25-11-7-22(4)17-27(25)32-19-24-10-12-26(33-24)28(31)30-15-13-29(14-16-30)18-23-8-5-21(3)6-9-23/h5-12,17,20H,13-16,18-19H2,1-4H3
• InChIKey: RSXATJZUJSVXIQ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 45.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone?

The IUPAC name of [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone (CID 19297067) is [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone.

What is the SMILES notation for [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone?

The canonical SMILES for [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone is Cc1ccc(CN2CCN(C(=O)c3ccc(COc4cc(C)ccc4C(C)C)o3)CC2)cc1.

What is the InChIKey of [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone?

The InChIKey is RSXATJZUJSVXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-20(2)25-11-7-22(4)17-27(25)32-19-24-10-12-26(33-24)28(31)30-15-13-29(14-16-30)18-23-8-5-21(3)6-9-23/h5-12,17,20H,13-16,18-19H2,1-4H3.

What are the key properties of [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone?

[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone has a molecular weight of 446.59 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 19297067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).