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

C21H38IN7 — CID 111016766

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

2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111016766) has the molecular formula C21H38IN7 and a molecular weight of 515.49 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
• PubChem CID: 111016766
• Molecular Formula: C21H38IN7
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.22
• IUPAC Name: 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
• SMILES: CCCN1CCC(N/C(=N/C)NCc2ccnc(N3CCN(C)CC3)c2)CC1.I
• InChI: InChI=1S/C21H37N7.HI/c1-4-9-27-10-6-19(7-11-27)25-21(22-2)24-17-18-5-8-23-20(16-18)28-14-12-26(3)13-15-28;/h5,8,16,19H,4,6-7,9-15,17H2,1-3H3,(H2,22,24,25);1H
• InChIKey: XORINDQTENLDPT-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 59.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111016766) is 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCc2ccnc(N3CCN(C)CC3)c2)CC1.I.

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

The InChIKey is XORINDQTENLDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7.HI/c1-4-9-27-10-6-19(7-11-27)25-21(22-2)24-17-18-5-8-23-20(16-18)28-14-12-26(3)13-15-28;/h5,8,16,19H,4,6-7,9-15,17H2,1-3H3,(H2,22,24,25);1H.

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

2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 515.49 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111016766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).