2-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide

C20H22F2IN3O3 — CID 120671485

About 2-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide

2-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (PubChem CID 120671485) has the molecular formula C20H22F2IN3O3 and a molecular weight of 517.31 g/mol. Its IUPAC name is 2-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
• PubChem CID: 120671485
• Molecular Formula: C20H22F2IN3O3
• Molecular Weight: 517.31 g/mol
• Exact Mass: 517.07
• IUPAC Name: 2-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
• SMILES: I.N/C(=N\[C@H]1C[C@@H]1c1ccccc1OC(F)F)Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C20H21F2N3O3.HI/c21-19(22)28-16-5-2-1-4-13(16)14-11-15(14)25-20(23)24-12-6-7-17-18(10-12)27-9-3-8-26-17;/h1-2,4-7,10,14-15,19H,3,8-9,11H2,(H3,23,24,25);1H/t14-,15+;/m1./s1
• InChIKey: YDLQIQODMJVBJI-LIOBNPLQSA-N
• XLogP: 4.35
• TPSA: 78.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.31
LogP ≤ 5	4.35
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 2-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?

The IUPAC name of 2-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (CID 120671485) is 2-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?

The canonical SMILES for 2-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is I.N/C(=N\[C@H]1C[C@@H]1c1ccccc1OC(F)F)Nc1ccc2c(c1)OCCCO2.

What is the InChIKey of 2-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?

The InChIKey is YDLQIQODMJVBJI-LIOBNPLQSA-N. The full InChI is InChI=1S/C20H21F2N3O3.HI/c21-19(22)28-16-5-2-1-4-13(16)14-11-15(14)25-20(23)24-12-6-7-17-18(10-12)27-9-3-8-26-17;/h1-2,4-7,10,14-15,19H,3,8-9,11H2,(H3,23,24,25);1H/t14-,15+;/m1./s1.

What are the key properties of 2-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?

2-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide has a molecular weight of 517.31 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is sourced from PubChem (CID 120671485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).