1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C24H34ClIN6 — CID 111640487

About 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111640487) has the molecular formula C24H34ClIN6 and a molecular weight of 568.94 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111640487
• Molecular Formula: C24H34ClIN6
• Molecular Weight: 568.94 g/mol
• Exact Mass: 568.16
• IUPAC Name: 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: CCN1CCN(c2ccc(CN/C(=N\C)NCC3(c4cccc(Cl)c4)CC3)cn2)CC1.I
• InChI: InChI=1S/C24H33ClN6.HI/c1-3-30-11-13-31(14-12-30)22-8-7-19(16-27-22)17-28-23(26-2)29-18-24(9-10-24)20-5-4-6-21(25)15-20;/h4-8,15-16H,3,9-14,17-18H2,1-2H3,(H2,26,28,29);1H
• InChIKey: WCCJEUWKYXGVHZ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.94
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111640487) is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is CCN1CCN(c2ccc(CN/C(=N\C)NCC3(c4cccc(Cl)c4)CC3)cn2)CC1.I.

What is the InChIKey of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is WCCJEUWKYXGVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN6.HI/c1-3-30-11-13-31(14-12-30)22-8-7-19(16-27-22)17-28-23(26-2)29-18-24(9-10-24)20-5-4-6-21(25)15-20;/h4-8,15-16H,3,9-14,17-18H2,1-2H3,(H2,26,28,29);1H.

What are the key properties of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 568.94 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111640487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).