2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C23H28IN5 — CID 111857273

About 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide

2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111857273) has the molecular formula C23H28IN5 and a molecular weight of 501.42 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111857273
• Molecular Formula: C23H28IN5
• Molecular Weight: 501.42 g/mol
• Exact Mass: 501.14
• IUPAC Name: 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1cnn(-c2ccccc2)c1)NCC1(c2ccccc2)CC1.I
• InChI: InChI=1S/C23H27N5.HI/c1-24-22(26-18-23(13-14-23)20-8-4-2-5-9-20)25-15-12-19-16-27-28(17-19)21-10-6-3-7-11-21;/h2-11,16-17H,12-15,18H2,1H3,(H2,24,25,26);1H
• InChIKey: MEIMOYNYIMJCEW-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.42
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[(1-phenylcyclopropyl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111857273) is 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1cnn(-c2ccccc2)c1)NCC1(c2ccccc2)CC1.I.

What is the InChIKey of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

The InChIKey is MEIMOYNYIMJCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5.HI/c1-24-22(26-18-23(13-14-23)20-8-4-2-5-9-20)25-15-12-19-16-27-28(17-19)21-10-6-3-7-11-21;/h2-11,16-17H,12-15,18H2,1H3,(H2,24,25,26);1H.

What are the key properties of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 501.42 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111857273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).