2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide

C20H32F2IN3O4 — CID 109495620

IUPAC2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCCOC1CCOCC1.I
InChIInChI=1S/C20H31F2N3O4.HI/c1-2-23-20(24-10-3-11-28-16-8-12-27-13-9-16)25-14-18(26)15-4-6-17(7-5-15)29-19(21)22;/h4-7,16,18-19,26H,2-3,8-14H2,1H3,(H2,23,24,25);1H
InChIKeyCTVBAPZPUXNBDH-UHFFFAOYSA-N
MW543.39 g/mol
LogP3.08
Rot. Bonds11

About 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide

2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide (PubChem CID 109495620) has the molecular formula C20H32F2IN3O4 and a molecular weight of 543.39 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
PubChem CID109495620
Molecular FormulaC20H32F2IN3O4
Molecular Weight543.39 g/mol
Exact Mass543.14
IUPAC Name2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCCOC1CCOCC1.I
InChIInChI=1S/C20H31F2N3O4.HI/c1-2-23-20(24-10-3-11-28-16-8-12-27-13-9-16)25-14-18(26)15-4-6-17(7-5-15)29-19(21)22;/h4-7,16,18-19,26H,2-3,8-14H2,1H3,(H2,23,24,25);1H
InChIKeyCTVBAPZPUXNBDH-UHFFFAOYSA-N
XLogP3.08
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.39
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 109495533
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine
CID 109494657
1-[2-(cyclopropylmethoxy)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494965
1-(3-anilinopropyl)-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 109495658
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 109495228
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111986737
1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111988720
1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494877
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine
CID 109494925
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111987083
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 109494729
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109495510

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide (CID 109495620) is 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCCOC1CCOCC1.I.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The InChIKey is CTVBAPZPUXNBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N3O4.HI/c1-2-23-20(24-10-3-11-28-16-8-12-27-13-9-16)25-14-18(26)15-4-6-17(7-5-15)29-19(21)22;/h4-7,16,18-19,26H,2-3,8-14H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide has a molecular weight of 543.39 g/mol, XLogP of 3.08, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109495620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).