1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C22H37N5O3 — CID 111409067

About 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111409067) has the molecular formula C22H37N5O3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
• PubChem CID: 111409067
• Molecular Formula: C22H37N5O3
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.29
• IUPAC Name: 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
• SMILES: CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCCCOCC1CCCO1
• InChI: InChI=1S/C22H37N5O3/c1-3-23-22(24-9-5-11-28-17-20-6-4-12-30-20)26-15-19-7-8-21(25-14-19)27-10-13-29-18(2)16-27/h7-8,14,18,20H,3-6,9-13,15-17H2,1-2H3,(H2,23,24,26)
• InChIKey: RZBGJYVRYMGVBI-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 80.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The IUPAC name of 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111409067) is 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The canonical SMILES for 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCCCOCC1CCCO1.

What is the InChIKey of 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The InChIKey is RZBGJYVRYMGVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O3/c1-3-23-22(24-9-5-11-28-17-20-6-4-12-30-20)26-15-19-7-8-21(25-14-19)27-10-13-29-18(2)16-27/h7-8,14,18,20H,3-6,9-13,15-17H2,1-2H3,(H2,23,24,26).

What are the key properties of 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 419.57 g/mol, XLogP of 1.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111409067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).