1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

C24H37IN6O — CID 111279446

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111279446) has the molecular formula C24H37IN6O and a molecular weight of 552.51 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111279446
• Molecular Formula: C24H37IN6O
• Molecular Weight: 552.51 g/mol
• Exact Mass: 552.21
• IUPAC Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)NCCCn1nc(C)cc1C.I
• InChI: InChI=1S/C24H36N6O.HI/c1-4-25-24(26-13-8-16-30-20(3)17-19(2)28-30)27-18-21-9-11-22(12-10-21)23(31)29-14-6-5-7-15-29;/h9-12,17H,4-8,13-16,18H2,1-3H3,(H2,25,26,27);1H
• InChIKey: XTSZDRJAVBRJLX-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.51
LogP ≤ 5	3.89
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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111279446) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)NCCCn1nc(C)cc1C.I.

What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is XTSZDRJAVBRJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O.HI/c1-4-25-24(26-13-8-16-30-20(3)17-19(2)28-30)27-18-21-9-11-22(12-10-21)23(31)29-14-6-5-7-15-29;/h9-12,17H,4-8,13-16,18H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 552.51 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111279446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).