1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine

C21H37N5O2 — CID 111369517

About 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine

1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine (PubChem CID 111369517) has the molecular formula C21H37N5O2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
• PubChem CID: 111369517
• Molecular Formula: C21H37N5O2
• Molecular Weight: 391.56 g/mol
• Exact Mass: 391.29
• IUPAC Name: 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1ccc(OC(C)C)nc1)NCC1CN(CC(C)C)CCO1
• InChI: InChI=1S/C21H37N5O2/c1-6-22-21(24-12-18-7-8-20(23-11-18)28-17(4)5)25-13-19-15-26(9-10-27-19)14-16(2)3/h7-8,11,16-17,19H,6,9-10,12-15H2,1-5H3,(H2,22,24,25)
• InChIKey: CEYWKTXTCKYFSV-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.56
LogP ≤ 5	2.28
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-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine?

The IUPAC name of 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine (CID 111369517) is 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine?

The canonical SMILES for 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC(C)C)nc1)NCC1CN(CC(C)C)CCO1.

What is the InChIKey of 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine?

The InChIKey is CEYWKTXTCKYFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2/c1-6-22-21(24-12-18-7-8-20(23-11-18)28-17(4)5)25-13-19-15-26(9-10-27-19)14-16(2)3/h7-8,11,16-17,19H,6,9-10,12-15H2,1-5H3,(H2,22,24,25).

What are the key properties of 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine?

1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine has a molecular weight of 391.56 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111369517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).