2,4-dimethyl-3-[5-[[(5-methylfuran-2-yl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]penta-1,4-dien-3-ol

C22H31NO3 — CID 42839317

About 2,4-dimethyl-3-[5-[[(5-methylfuran-2-yl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]penta-1,4-dien-3-ol

2,4-dimethyl-3-[5-[[(5-methylfuran-2-yl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]penta-1,4-dien-3-ol (PubChem CID 42839317) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 2,4-dimethyl-3-[5-[[(5-methylfuran-2-yl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]penta-1,4-dien-3-ol.

Molecular Properties

• Compound Name: 2,4-dimethyl-3-[5-[[(5-methylfuran-2-yl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]penta-1,4-dien-3-ol
• PubChem CID: 42839317
• Molecular Formula: C22H31NO3
• Molecular Weight: 357.49 g/mol
• Exact Mass: 357.23
• IUPAC Name: 2,4-dimethyl-3-[5-[[(5-methylfuran-2-yl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]penta-1,4-dien-3-ol
• SMILES: C=C(C)C(O)(C(=C)C)c1ccc(CN(Cc2ccc(C)o2)CC(C)C)o1
• InChI: InChI=1S/C22H31NO3/c1-15(2)12-23(13-19-9-8-18(7)25-19)14-20-10-11-21(26-20)22(24,16(3)4)17(5)6/h8-11,15,24H,3,5,12-14H2,1-2,4,6-7H3
• InChIKey: ANIPEYXIJUMTPP-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 49.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	357.49
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-[5-[[(5-methylfuran-2-yl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]penta-1,4-dien-3-ol?

The IUPAC name of 2,4-dimethyl-3-[5-[[(5-methylfuran-2-yl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]penta-1,4-dien-3-ol (CID 42839317) is 2,4-dimethyl-3-[5-[[(5-methylfuran-2-yl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]penta-1,4-dien-3-ol.

What is the SMILES notation for 2,4-dimethyl-3-[5-[[(5-methylfuran-2-yl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]penta-1,4-dien-3-ol?

The canonical SMILES for 2,4-dimethyl-3-[5-[[(5-methylfuran-2-yl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]penta-1,4-dien-3-ol is C=C(C)C(O)(C(=C)C)c1ccc(CN(Cc2ccc(C)o2)CC(C)C)o1.

What is the InChIKey of 2,4-dimethyl-3-[5-[[(5-methylfuran-2-yl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]penta-1,4-dien-3-ol?

The InChIKey is ANIPEYXIJUMTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-15(2)12-23(13-19-9-8-18(7)25-19)14-20-10-11-21(26-20)22(24,16(3)4)17(5)6/h8-11,15,24H,3,5,12-14H2,1-2,4,6-7H3.

What are the key properties of 2,4-dimethyl-3-[5-[[(5-methylfuran-2-yl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]penta-1,4-dien-3-ol?

2,4-dimethyl-3-[5-[[(5-methylfuran-2-yl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]penta-1,4-dien-3-ol has a molecular weight of 357.49 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-3-[5-[[(5-methylfuran-2-yl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]penta-1,4-dien-3-ol is sourced from PubChem (CID 42839317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).