1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C25H33IN4O3 — CID 111374360

About 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111374360) has the molecular formula C25H33IN4O3 and a molecular weight of 564.47 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111374360
• Molecular Formula: C25H33IN4O3
• Molecular Weight: 564.47 g/mol
• Exact Mass: 564.16
• IUPAC Name: 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccccc1CN1CCOCC1)NCC1(c2ccc3c(c2)OCO3)CC1.I
• InChI: InChI=1S/C25H32N4O3.HI/c1-26-24(27-15-19-4-2-3-5-20(19)16-29-10-12-30-13-11-29)28-17-25(8-9-25)21-6-7-22-23(14-21)32-18-31-22;/h2-7,14H,8-13,15-18H2,1H3,(H2,26,27,28);1H
• InChIKey: AEMRGWVIQGHTDY-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.47
LogP ≤ 5	3.26
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-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111374360) is 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1CN1CCOCC1)NCC1(c2ccc3c(c2)OCO3)CC1.I.

What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is AEMRGWVIQGHTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3.HI/c1-26-24(27-15-19-4-2-3-5-20(19)16-29-10-12-30-13-11-29)28-17-25(8-9-25)21-6-7-22-23(14-21)32-18-31-22;/h2-7,14H,8-13,15-18H2,1H3,(H2,26,27,28);1H.

What are the key properties of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 564.47 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111374360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).