1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide

C20H35IN6O — CID 111392108

About 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111392108) has the molecular formula C20H35IN6O and a molecular weight of 502.45 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111392108
• Molecular Formula: C20H35IN6O
• Molecular Weight: 502.45 g/mol
• Exact Mass: 502.19
• IUPAC Name: 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CC1)NCc1ccnc(N2CCN(C)CC2)c1.I
• InChI: InChI=1S/C20H34N6O.HI/c1-21-20(23-7-3-13-27-16-17-4-5-17)24-15-18-6-8-22-19(14-18)26-11-9-25(2)10-12-26;/h6,8,14,17H,3-5,7,9-13,15-16H2,1-2H3,(H2,21,23,24);1H
• InChIKey: BVJSYVBTQKBPTC-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 65.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111392108) is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCc1ccnc(N2CCN(C)CC2)c1.I.

What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is BVJSYVBTQKBPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O.HI/c1-21-20(23-7-3-13-27-16-17-4-5-17)24-15-18-6-8-22-19(14-18)26-11-9-25(2)10-12-26;/h6,8,14,17H,3-5,7,9-13,15-16H2,1-2H3,(H2,21,23,24);1H.

What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 502.45 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111392108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).