1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine

C22H30N4O2S — CID 111956759

About 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine

1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine (PubChem CID 111956759) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine.

Molecular Properties

• Compound Name: 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
• PubChem CID: 111956759
• Molecular Formula: C22H30N4O2S
• Molecular Weight: 414.58 g/mol
• Exact Mass: 414.21
• IUPAC Name: 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
• SMILES: CCc1ccc(CN/C(=N\C)NCC(C(=O)N2CCOCC2)c2ccccc2)s1
• InChI: InChI=1S/C22H30N4O2S/c1-3-18-9-10-19(29-18)15-24-22(23-2)25-16-20(17-7-5-4-6-8-17)21(27)26-11-13-28-14-12-26/h4-10,20H,3,11-16H2,1-2H3,(H2,23,24,25)
• InChIKey: YEUHOVJEIZZGLK-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.58
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine?

The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine (CID 111956759) is 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine.

What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine?

The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine is CCc1ccc(CN/C(=N\C)NCC(C(=O)N2CCOCC2)c2ccccc2)s1.

What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine?

The InChIKey is YEUHOVJEIZZGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-3-18-9-10-19(29-18)15-24-22(23-2)25-16-20(17-7-5-4-6-8-17)21(27)26-11-13-28-14-12-26/h4-10,20H,3,11-16H2,1-2H3,(H2,23,24,25).

What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine?

1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine has a molecular weight of 414.58 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine is sourced from PubChem (CID 111956759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).