1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C23H38IN7O — CID 111936234

About 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111936234) has the molecular formula C23H38IN7O and a molecular weight of 555.51 g/mol. Its IUPAC name is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111936234
• Molecular Formula: C23H38IN7O
• Molecular Weight: 555.51 g/mol
• Exact Mass: 555.22
• IUPAC Name: 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCC(CC)C(CN/C(=N\C)NCc1ccc(-n2ccnc2C)nc1)N1CCOCC1.I
• InChI: InChI=1S/C23H37N7O.HI/c1-5-20(6-2)21(29-11-13-31-14-12-29)17-28-23(24-4)27-16-19-7-8-22(26-15-19)30-10-9-25-18(30)3;/h7-10,15,20-21H,5-6,11-14,16-17H2,1-4H3,(H2,24,27,28);1H
• InChIKey: RTHDYXRTHIPONC-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111936234) is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCC(CC)C(CN/C(=N\C)NCc1ccc(-n2ccnc2C)nc1)N1CCOCC1.I.

What is the InChIKey of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is RTHDYXRTHIPONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O.HI/c1-5-20(6-2)21(29-11-13-31-14-12-29)17-28-23(24-4)27-16-19-7-8-22(26-15-19)30-10-9-25-18(30)3;/h7-10,15,20-21H,5-6,11-14,16-17H2,1-4H3,(H2,24,27,28);1H.

What are the key properties of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 555.51 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111936234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).