1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C23H31FN4O3 — CID 111407795

About 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111407795) has the molecular formula C23H31FN4O3 and a molecular weight of 430.52 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
• PubChem CID: 111407795
• Molecular Formula: C23H31FN4O3
• Molecular Weight: 430.52 g/mol
• Exact Mass: 430.24
• IUPAC Name: 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
• SMILES: CCN/C(=N\Cc1ccc(Oc2cccnc2)c(F)c1)NCCCOCC1CCCO1
• InChI: InChI=1S/C23H31FN4O3/c1-2-26-23(27-11-5-12-29-17-20-7-4-13-30-20)28-15-18-8-9-22(21(24)14-18)31-19-6-3-10-25-16-19/h3,6,8-10,14,16,20H,2,4-5,7,11-13,15,17H2,1H3,(H2,26,27,28)
• InChIKey: IFINEEZMTWMZSY-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 77.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.52
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The IUPAC name of 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111407795) is 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is CCN/C(=N\Cc1ccc(Oc2cccnc2)c(F)c1)NCCCOCC1CCCO1.

What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The InChIKey is IFINEEZMTWMZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O3/c1-2-26-23(27-11-5-12-29-17-20-7-4-13-30-20)28-15-18-8-9-22(21(24)14-18)31-19-6-3-10-25-16-19/h3,6,8-10,14,16,20H,2,4-5,7,11-13,15,17H2,1H3,(H2,26,27,28).

What are the key properties of 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 430.52 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111407795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).