1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C22H29ClIN3O3 — CID 111639903

About 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111639903) has the molecular formula C22H29ClIN3O3 and a molecular weight of 545.85 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111639903
• Molecular Formula: C22H29ClIN3O3
• Molecular Weight: 545.85 g/mol
• Exact Mass: 545.09
• IUPAC Name: 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1cc(OC)c(OC)c(OC)c1)NCC1(c2cccc(Cl)c2)CC1.I
• InChI: InChI=1S/C22H28ClN3O3.HI/c1-24-21(26-14-22(8-9-22)16-6-5-7-17(23)12-16)25-13-15-10-18(27-2)20(29-4)19(11-15)28-3;/h5-7,10-12H,8-9,13-14H2,1-4H3,(H2,24,25,26);1H
• InChIKey: MQFHVGCIOBWOHM-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 64.11 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	545.85
LogP ≤ 5	4.38
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-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111639903) is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cc(OC)c(OC)c(OC)c1)NCC1(c2cccc(Cl)c2)CC1.I.

What is the InChIKey of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is MQFHVGCIOBWOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3.HI/c1-24-21(26-14-22(8-9-22)16-6-5-7-17(23)12-16)25-13-15-10-18(27-2)20(29-4)19(11-15)28-3;/h5-7,10-12H,8-9,13-14H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 545.85 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111639903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).