1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide

C23H30IN5O2 — CID 111589898

About 1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide

1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111589898) has the molecular formula C23H30IN5O2 and a molecular weight of 535.43 g/mol. Its IUPAC name is 1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111589898
• Molecular Formula: C23H30IN5O2
• Molecular Weight: 535.43 g/mol
• Exact Mass: 535.14
• IUPAC Name: 1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc(C)c(OC)c1)NCc1ccn(-c2ccc(OC)cc2)n1.I
• InChI: InChI=1S/C23H29N5O2.HI/c1-17-5-6-18(15-22(17)30-4)11-13-25-23(24-2)26-16-19-12-14-28(27-19)20-7-9-21(29-3)10-8-20;/h5-10,12,14-15H,11,13,16H2,1-4H3,(H2,24,25,26);1H
• InChIKey: XUNHZJSFWNADKB-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(3-methoxy-4-methylphenyl)ethyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide (CID 111589898) is 1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc(C)c(OC)c1)NCc1ccn(-c2ccc(OC)cc2)n1.I.

What is the InChIKey of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is XUNHZJSFWNADKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2.HI/c1-17-5-6-18(15-22(17)30-4)11-13-25-23(24-2)26-16-19-12-14-28(27-19)20-7-9-21(29-3)10-8-20;/h5-10,12,14-15H,11,13,16H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide?

1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 535.43 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111589898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).