1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine

C23H29N5O2 — CID 111009167

About 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine

1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine (PubChem CID 111009167) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
• PubChem CID: 111009167
• Molecular Formula: C23H29N5O2
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.23
• IUPAC Name: 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1cc(-c2ccccc2)on1)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C23H29N5O2/c1-2-24-23(25-16-19-15-22(30-27-19)18-9-4-3-5-10-18)26-17-20(21-11-8-14-29-21)28-12-6-7-13-28/h3-5,8-11,14-15,20H,2,6-7,12-13,16-17H2,1H3,(H2,24,25,26)
• InChIKey: QANLRZCEKLDWRZ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 78.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
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-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?

The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine (CID 111009167) is 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?

The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1cc(-c2ccccc2)on1)NCC(c1ccco1)N1CCCC1.

What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?

The InChIKey is QANLRZCEKLDWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-2-24-23(25-16-19-15-22(30-27-19)18-9-4-3-5-10-18)26-17-20(21-11-8-14-29-21)28-12-6-7-13-28/h3-5,8-11,14-15,20H,2,6-7,12-13,16-17H2,1H3,(H2,24,25,26).

What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?

1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine has a molecular weight of 407.52 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111009167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).