1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide

C23H35IN6O — CID 111577602

About 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (PubChem CID 111577602) has the molecular formula C23H35IN6O and a molecular weight of 538.48 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111577602
• Molecular Formula: C23H35IN6O
• Molecular Weight: 538.48 g/mol
• Exact Mass: 538.19
• IUPAC Name: 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCc1nnc2n1CCCCC2)NCc1ccccc1OCC1CC1.I
• InChI: InChI=1S/C23H34N6O.HI/c1-24-23(26-16-19-8-4-5-9-20(19)30-17-18-12-13-18)25-14-7-11-22-28-27-21-10-3-2-6-15-29(21)22;/h4-5,8-9,18H,2-3,6-7,10-17H2,1H3,(H2,24,25,26);1H
• InChIKey: BZZKQWWBRMAJRD-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (CID 111577602) is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCc1nnc2n1CCCCC2)NCc1ccccc1OCC1CC1.I.

What is the InChIKey of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The InChIKey is BZZKQWWBRMAJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O.HI/c1-24-23(26-16-19-8-4-5-9-20(19)30-17-18-12-13-18)25-14-7-11-22-28-27-21-10-3-2-6-15-29(21)22;/h4-5,8-9,18H,2-3,6-7,10-17H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide has a molecular weight of 538.48 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111577602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).