1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C22H34IN5O — CID 111952672

About 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111952672) has the molecular formula C22H34IN5O and a molecular weight of 511.45 g/mol. Its IUPAC name is 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111952672
• Molecular Formula: C22H34IN5O
• Molecular Weight: 511.45 g/mol
• Exact Mass: 511.18
• IUPAC Name: 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1c(C)nn(C)c1C)NCC1(c2ccccc2OC)CCCC1.I
• InChI: InChI=1S/C22H33N5O.HI/c1-16-18(17(2)27(4)26-16)14-24-21(23-3)25-15-22(12-8-9-13-22)19-10-6-7-11-20(19)28-5;/h6-7,10-11H,8-9,12-15H2,1-5H3,(H2,23,24,25);1H
• InChIKey: JXGUOVNDKQKOGM-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	3.84
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-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111952672) is 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1c(C)nn(C)c1C)NCC1(c2ccccc2OC)CCCC1.I.

What is the InChIKey of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is JXGUOVNDKQKOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O.HI/c1-16-18(17(2)27(4)26-16)14-24-21(23-3)25-15-22(12-8-9-13-22)19-10-6-7-11-20(19)28-5;/h6-7,10-11H,8-9,12-15H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 511.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111952672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).