1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(2-methylpropyl)guanidine

C22H33N3O3 — CID 110057608

About 1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(2-methylpropyl)guanidine

1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(2-methylpropyl)guanidine (PubChem CID 110057608) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(2-methylpropyl)guanidine
• PubChem CID: 110057608
• Molecular Formula: C22H33N3O3
• Molecular Weight: 387.52 g/mol
• Exact Mass: 387.25
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(2-methylpropyl)guanidine
• SMILES: CC(C)C/N=C(\NCCc1ccco1)NCC(O)c1cccc(OC(C)C)c1
• InChI: InChI=1S/C22H33N3O3/c1-16(2)14-24-22(23-11-10-19-9-6-12-27-19)25-15-21(26)18-7-5-8-20(13-18)28-17(3)4/h5-9,12-13,16-17,21,26H,10-11,14-15H2,1-4H3,(H2,23,24,25)
• InChIKey: OXHCIVCEZXZDMS-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 79.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.52
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(2-methylpropyl)guanidine?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(2-methylpropyl)guanidine (CID 110057608) is 1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(2-methylpropyl)guanidine.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(2-methylpropyl)guanidine?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(2-methylpropyl)guanidine is CC(C)C/N=C(\NCCc1ccco1)NCC(O)c1cccc(OC(C)C)c1.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(2-methylpropyl)guanidine?

The InChIKey is OXHCIVCEZXZDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-16(2)14-24-22(23-11-10-19-9-6-12-27-19)25-15-21(26)18-7-5-8-20(13-18)28-17(3)4/h5-9,12-13,16-17,21,26H,10-11,14-15H2,1-4H3,(H2,23,24,25).

What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(2-methylpropyl)guanidine?

1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(2-methylpropyl)guanidine has a molecular weight of 387.52 g/mol, XLogP of 3.53, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 110057608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).