1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine

C22H33N3O4 — CID 111513312

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine (PubChem CID 111513312) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
• PubChem CID: 111513312
• Molecular Formula: C22H33N3O4
• Molecular Weight: 403.52 g/mol
• Exact Mass: 403.25
• IUPAC Name: 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
• SMILES: CCN/C(=N\CC(C)(O)c1ccco1)NCCc1ccc(OCC)c(OCC)c1
• InChI: InChI=1S/C22H33N3O4/c1-5-23-21(25-16-22(4,26)20-9-8-14-29-20)24-13-12-17-10-11-18(27-6-2)19(15-17)28-7-3/h8-11,14-15,26H,5-7,12-13,16H2,1-4H3,(H2,23,24,25)
• InChIKey: PIPOSYMOLAENLK-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 88.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.52
LogP ≤ 5	3.08
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-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?

The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine (CID 111513312) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine.

What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?

The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine is CCN/C(=N\CC(C)(O)c1ccco1)NCCc1ccc(OCC)c(OCC)c1.

What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?

The InChIKey is PIPOSYMOLAENLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-5-23-21(25-16-22(4,26)20-9-8-14-29-20)24-13-12-17-10-11-18(27-6-2)19(15-17)28-7-3/h8-11,14-15,26H,5-7,12-13,16H2,1-4H3,(H2,23,24,25).

What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine has a molecular weight of 403.52 g/mol, XLogP of 3.08, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine is sourced from PubChem (CID 111513312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).