1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

C23H28IN5O — CID 111577568

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

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111577568) has the molecular formula C23H28IN5O and a molecular weight of 517.42 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111577568
• Molecular Formula: C23H28IN5O
• Molecular Weight: 517.42 g/mol
• Exact Mass: 517.13
• IUPAC Name: 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1cnn(-c2ccccc2)c1)NCc1ccccc1OCC1CC1.I
• InChI: InChI=1S/C23H27N5O.HI/c1-24-23(25-13-19-14-27-28(16-19)21-8-3-2-4-9-21)26-15-20-7-5-6-10-22(20)29-17-18-11-12-18;/h2-10,14,16,18H,11-13,15,17H2,1H3,(H2,24,25,26);1H
• InChIKey: UUYPJFGJKSHGDK-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.42
LogP ≤ 5	4.14
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-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111577568) is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cnn(-c2ccccc2)c1)NCc1ccccc1OCC1CC1.I.

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

The InChIKey is UUYPJFGJKSHGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O.HI/c1-24-23(25-13-19-14-27-28(16-19)21-8-3-2-4-9-21)26-15-20-7-5-6-10-22(20)29-17-18-11-12-18;/h2-10,14,16,18H,11-13,15,17H2,1H3,(H2,24,25,26);1H.

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

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 517.42 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111577568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).