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

C21H37N5O2 — CID 111839137

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

1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propoxy-3-pyridinyl)methyl]guanidine (PubChem CID 111839137) 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-propoxy-3-pyridinyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
• PubChem CID: 111839137
• 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-propoxy-3-pyridinyl)methyl]guanidine
• SMILES: CCCOc1ccc(C/N=C(\NCC)NCC2CN(CC(C)C)CCO2)cn1
• InChI: InChI=1S/C21H37N5O2/c1-5-10-28-20-8-7-18(12-23-20)13-24-21(22-6-2)25-14-19-16-26(9-11-27-19)15-17(3)4/h7-8,12,17,19H,5-6,9-11,13-16H2,1-4H3,(H2,22,24,25)
• InChIKey: UFJMZFJSOQCQOF-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• 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-propoxy-3-pyridinyl)methyl]guanidine?

The IUPAC name of 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propoxy-3-pyridinyl)methyl]guanidine (CID 111839137) is 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propoxy-3-pyridinyl)methyl]guanidine.

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

The canonical SMILES for 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propoxy-3-pyridinyl)methyl]guanidine is CCCOc1ccc(C/N=C(\NCC)NCC2CN(CC(C)C)CCO2)cn1.

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

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

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

1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propoxy-3-pyridinyl)methyl]guanidine has a molecular weight of 391.56 g/mol, XLogP of 2.28, 10 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-propoxy-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111839137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).