1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide

C24H38IN5O2 — CID 109404806

About 1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide

1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 109404806) has the molecular formula C24H38IN5O2 and a molecular weight of 555.51 g/mol. Its IUPAC name is 1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109404806
• Molecular Formula: C24H38IN5O2
• Molecular Weight: 555.51 g/mol
• Exact Mass: 555.21
• IUPAC Name: 1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide
• SMILES: CCc1nn(C)c(CC)c1CN/C(=N\C)NCc1ccc(OC)cc1OC1CCCC1.I
• InChI: InChI=1S/C24H37N5O2.HI/c1-6-21-20(22(7-2)29(4)28-21)16-27-24(25-3)26-15-17-12-13-19(30-5)14-23(17)31-18-10-8-9-11-18;/h12-14,18H,6-11,15-16H2,1-5H3,(H2,25,26,27);1H
• InChIKey: DFFOYNZUBZFZOV-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	4.36
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-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide (CID 109404806) is 1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide is CCc1nn(C)c(CC)c1CN/C(=N\C)NCc1ccc(OC)cc1OC1CCCC1.I.

What is the InChIKey of 1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide?

The InChIKey is DFFOYNZUBZFZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2.HI/c1-6-21-20(22(7-2)29(4)28-21)16-27-24(25-3)26-15-17-12-13-19(30-5)14-23(17)31-18-10-8-9-11-18;/h12-14,18H,6-11,15-16H2,1-5H3,(H2,25,26,27);1H.

What are the key properties of 1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide?

1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 555.51 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109404806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).