1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C23H37IN6 — CID 111905914

About 1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111905914) has the molecular formula C23H37IN6 and a molecular weight of 524.50 g/mol. Its IUPAC name is 1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111905914
• Molecular Formula: C23H37IN6
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.21
• IUPAC Name: 1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(CN2CCC(C)CC2)cc1)NCCCn1cccn1.I
• InChI: InChI=1S/C23H36N6.HI/c1-3-24-23(25-12-4-14-29-15-5-13-27-29)26-18-21-6-8-22(9-7-21)19-28-16-10-20(2)11-17-28;/h5-9,13,15,20H,3-4,10-12,14,16-19H2,1-2H3,(H2,24,25,26);1H
• InChIKey: MJNYIUBFKYEEPO-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111905914) is 1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCC(C)CC2)cc1)NCCCn1cccn1.I.

What is the InChIKey of 1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The InChIKey is MJNYIUBFKYEEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6.HI/c1-3-24-23(25-12-4-14-29-15-5-13-27-29)26-18-21-6-8-22(9-7-21)19-28-16-10-20(2)11-17-28;/h5-9,13,15,20H,3-4,10-12,14,16-19H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 524.50 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111905914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).