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

C24H44IN7O — CID 111936924

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

1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111936924) has the molecular formula C24H44IN7O and a molecular weight of 573.57 g/mol. Its IUPAC name is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111936924
• Molecular Formula: C24H44IN7O
• Molecular Weight: 573.57 g/mol
• Exact Mass: 573.27
• IUPAC Name: 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCC(CC)C(CN/C(=N\C)NCc1ccc(N2CCN(C)CC2)nc1)N1CCOCC1.I
• InChI: InChI=1S/C24H43N7O.HI/c1-5-21(6-2)22(30-13-15-32-16-14-30)19-28-24(25-3)27-18-20-7-8-23(26-17-20)31-11-9-29(4)10-12-31;/h7-8,17,21-22H,5-6,9-16,18-19H2,1-4H3,(H2,25,27,28);1H
• InChIKey: CCKHFIKIDQJFNT-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 68.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	2.25
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-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111936924) is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCC(CC)C(CN/C(=N\C)NCc1ccc(N2CCN(C)CC2)nc1)N1CCOCC1.I.

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

The InChIKey is CCKHFIKIDQJFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N7O.HI/c1-5-21(6-2)22(30-13-15-32-16-14-30)19-28-24(25-3)27-18-20-7-8-23(26-17-20)31-11-9-29(4)10-12-31;/h7-8,17,21-22H,5-6,9-16,18-19H2,1-4H3,(H2,25,27,28);1H.

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

1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 573.57 g/mol, XLogP of 2.25, 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-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111936924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).