2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine

C₂₄H₃₄N₄O₂S — CID 111676968

About 2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine

2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111676968) has the molecular formula C₂₄H₃₄N₄O₂S and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine
• PubChem CID: 111676968
• Molecular Formula: C₂₄H₃₄N₄O₂S
• Molecular Weight: 442.63 g/mol
• Exact Mass: 442.24
• IUPAC Name: 2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine
• SMILES: C/N=C(/NCc1cccc(OCCN2CCOCC2)c1)NCC(C)Sc1ccccc1
• InChI: InChI=1S/C24H34N4O2S/c1-20(31-23-9-4-3-5-10-23)18-26-24(25-2)27-19-21-7-6-8-22(17-21)30-16-13-28-11-14-29-15-12-28/h3-10,17,20H,11-16,18-19H2,1-2H3,(H2,25,26,27)
• InChIKey: WUMHQGLXYVVMJO-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.63
LogP ≤ 5	3.24
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 2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine?

The IUPAC name of 2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine (CID 111676968) is 2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine.

What is the SMILES notation for 2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine?

The canonical SMILES for 2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine is C/N=C(/NCc1cccc(OCCN2CCOCC2)c1)NCC(C)Sc1ccccc1.

What is the InChIKey of 2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine?

The InChIKey is WUMHQGLXYVVMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2S/c1-20(31-23-9-4-3-5-10-23)18-26-24(25-2)27-19-21-7-6-8-22(17-21)30-16-13-28-11-14-29-15-12-28/h3-10,17,20H,11-16,18-19H2,1-2H3,(H2,25,26,27).

What are the key properties of 2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine?

2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 442.63 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111676968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111676968 — identifiers, structure, computed properties (public domain)

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