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

C28H35N3O2 — CID 4537846

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

[5-[[(2-methylphenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 4537846) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is [5-[[(2-methylphenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[[(2-methylphenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
• PubChem CID: 4537846
• Molecular Formula: C28H35N3O2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.27
• IUPAC Name: [5-[[(2-methylphenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
• SMILES: Cc1ccccc1CN(Cc1ccc(C(=O)N2CCN(c3ccccc3C)CC2)o1)C(C)C
• InChI: InChI=1S/C28H35N3O2/c1-21(2)31(19-24-11-7-5-9-22(24)3)20-25-13-14-27(33-25)28(32)30-17-15-29(16-18-30)26-12-8-6-10-23(26)4/h5-14,21H,15-20H2,1-4H3
• InChIKey: YDGYADXJIMKHTI-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 39.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [5-[[(2-methylphenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 4537846) is [5-[[(2-methylphenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [5-[[(2-methylphenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is Cc1ccccc1CN(Cc1ccc(C(=O)N2CCN(c3ccccc3C)CC2)o1)C(C)C.

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

The InChIKey is YDGYADXJIMKHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-21(2)31(19-24-11-7-5-9-22(24)3)20-25-13-14-27(33-25)28(32)30-17-15-29(16-18-30)26-12-8-6-10-23(26)4/h5-14,21H,15-20H2,1-4H3.

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

[5-[[(2-methylphenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 445.61 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(2-methylphenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4537846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).