1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C22H28IN3O3 — CID 111169667

About 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111169667) has the molecular formula C22H28IN3O3 and a molecular weight of 509.39 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111169667
• Molecular Formula: C22H28IN3O3
• Molecular Weight: 509.39 g/mol
• Exact Mass: 509.12
• IUPAC Name: 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(OC)cc1)NCC1(c2ccc3c(c2)OCO3)CC1.I
• InChI: InChI=1S/C22H27N3O3.HI/c1-23-21(24-12-9-16-3-6-18(26-2)7-4-16)25-14-22(10-11-22)17-5-8-19-20(13-17)28-15-27-19;/h3-8,13H,9-12,14-15H2,1-2H3,(H2,23,24,25);1H
• InChIKey: QAWCGHJOLXTHOG-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.39
LogP ≤ 5	3.48
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-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111169667) is 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccc(OC)cc1)NCC1(c2ccc3c(c2)OCO3)CC1.I.

What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is QAWCGHJOLXTHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.HI/c1-23-21(24-12-9-16-3-6-18(26-2)7-4-16)25-14-22(10-11-22)17-5-8-19-20(13-17)28-15-27-19;/h3-8,13H,9-12,14-15H2,1-2H3,(H2,23,24,25);1H.

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

1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 509.39 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111169667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).