1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C23H33IN4O2 — CID 111581032

About 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111581032) has the molecular formula C23H33IN4O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111581032
• Molecular Formula: C23H33IN4O2
• Molecular Weight: 524.45 g/mol
• Exact Mass: 524.16
• IUPAC Name: 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccccn1)NCC1(c2ccc(OC)c(OC)c2)CCCCC1.I
• InChI: InChI=1S/C23H32N4O2.HI/c1-24-22(26-16-19-9-5-8-14-25-19)27-17-23(12-6-4-7-13-23)18-10-11-20(28-2)21(15-18)29-3;/h5,8-11,14-15H,4,6-7,12-13,16-17H2,1-3H3,(H2,24,26,27);1H
• InChIKey: WAAUXUINUYKATN-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.45
LogP ≤ 5	4.28
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-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 111581032) is 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccccn1)NCC1(c2ccc(OC)c(OC)c2)CCCCC1.I.

What is the InChIKey of 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is WAAUXUINUYKATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.HI/c1-24-22(26-16-19-9-5-8-14-25-19)27-17-23(12-6-4-7-13-23)18-10-11-20(28-2)21(15-18)29-3;/h5,8-11,14-15H,4,6-7,12-13,16-17H2,1-3H3,(H2,24,26,27);1H.

What are the key properties of 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?

1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111581032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).