1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide

C23H33IN4O2S — CID 111957318

About 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111957318) has the molecular formula C23H33IN4O2S and a molecular weight of 556.51 g/mol. Its IUPAC name is 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111957318
• Molecular Formula: C23H33IN4O2S
• Molecular Weight: 556.51 g/mol
• Exact Mass: 556.14
• IUPAC Name: 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
• SMILES: CCc1ccc(CN/C(=N\C)NCc2ccc(C(=O)N3CC(C)OC(C)C3)cc2)s1.I
• InChI: InChI=1S/C23H32N4O2S.HI/c1-5-20-10-11-21(30-20)13-26-23(24-4)25-12-18-6-8-19(9-7-18)22(28)27-14-16(2)29-17(3)15-27;/h6-11,16-17H,5,12-15H2,1-4H3,(H2,24,25,26);1H
• InChIKey: WJZIRZZJXOXTCS-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.51
LogP ≤ 5	4.04
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111957318) is 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide is CCc1ccc(CN/C(=N\C)NCc2ccc(C(=O)N3CC(C)OC(C)C3)cc2)s1.I.

What is the InChIKey of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?

The InChIKey is WJZIRZZJXOXTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S.HI/c1-5-20-10-11-21(30-20)13-26-23(24-4)25-12-18-6-8-19(9-7-18)22(28)27-14-16(2)29-17(3)15-27;/h6-11,16-17H,5,12-15H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?

1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 556.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111957318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).