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

C24H35N3O4 — CID 110057622

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

1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(oxan-2-ylmethyl)guanidine (PubChem CID 110057622) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(oxan-2-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(oxan-2-ylmethyl)guanidine
• PubChem CID: 110057622
• Molecular Formula: C24H35N3O4
• Molecular Weight: 429.56 g/mol
• Exact Mass: 429.26
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(oxan-2-ylmethyl)guanidine
• SMILES: CC(C)Oc1cccc(C(O)C/N=C(\NCCc2ccco2)NCC2CCCCO2)c1
• InChI: InChI=1S/C24H35N3O4/c1-18(2)31-21-9-5-7-19(15-21)23(28)17-27-24(25-12-11-20-10-6-14-29-20)26-16-22-8-3-4-13-30-22/h5-7,9-10,14-15,18,22-23,28H,3-4,8,11-13,16-17H2,1-2H3,(H2,25,26,27)
• InChIKey: XJJUTRBTPFLFTC-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 88.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.56
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(oxan-2-ylmethyl)guanidine?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(oxan-2-ylmethyl)guanidine (CID 110057622) is 1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(oxan-2-ylmethyl)guanidine.

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

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(oxan-2-ylmethyl)guanidine is CC(C)Oc1cccc(C(O)C/N=C(\NCCc2ccco2)NCC2CCCCO2)c1.

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

The InChIKey is XJJUTRBTPFLFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-18(2)31-21-9-5-7-19(15-21)23(28)17-27-24(25-12-11-20-10-6-14-29-20)26-16-22-8-3-4-13-30-22/h5-7,9-10,14-15,18,22-23,28H,3-4,8,11-13,16-17H2,1-2H3,(H2,25,26,27).

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

1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(oxan-2-ylmethyl)guanidine has a molecular weight of 429.56 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(oxan-2-ylmethyl)guanidine is sourced from PubChem (CID 110057622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).