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

C23H32F2IN3O3 — CID 109495228

IUPAC2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCCCOCc1ccccc1.I
InChIInChI=1S/C23H31F2N3O3.HI/c1-2-26-23(27-14-6-7-15-30-17-18-8-4-3-5-9-18)28-16-21(29)19-10-12-20(13-11-19)31-22(24)25;/h3-5,8-13,21-22,29H,2,6-7,14-17H2,1H3,(H2,26,27,28);1H
InChIKeyFATHNDZRBXTTKZ-UHFFFAOYSA-N
MW563.43 g/mol
LogP4.49
Rot. Bonds13

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

2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide (PubChem CID 109495228) has the molecular formula C23H32F2IN3O3 and a molecular weight of 563.43 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
PubChem CID109495228
Molecular FormulaC23H32F2IN3O3
Molecular Weight563.43 g/mol
Exact Mass563.15
IUPAC Name2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCCCOCc1ccccc1.I
InChIInChI=1S/C23H31F2N3O3.HI/c1-2-26-23(27-14-6-7-15-30-17-18-8-4-3-5-9-18)28-16-21(29)19-10-12-20(13-11-19)31-22(24)25;/h3-5,8-13,21-22,29H,2,6-7,14-17H2,1H3,(H2,26,27,28);1H
InChIKeyFATHNDZRBXTTKZ-UHFFFAOYSA-N
XLogP4.49
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.43
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-(3-anilinopropyl)-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 109495658
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-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 109409922
1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494877
1-[2-(benzenesulfonyl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 109495054
1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109494279
2-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109495233
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109495510
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 109495620
1-[2-(cyclopropylmethoxy)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494965
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide
CID 109494880

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide (CID 109495228) is 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCCCOCc1ccccc1.I.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The InChIKey is FATHNDZRBXTTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N3O3.HI/c1-2-26-23(27-14-6-7-15-30-17-18-8-4-3-5-9-18)28-16-21(29)19-10-12-20(13-11-19)31-22(24)25;/h3-5,8-13,21-22,29H,2,6-7,14-17H2,1H3,(H2,26,27,28);1H.
What are the key properties of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide has a molecular weight of 563.43 g/mol, XLogP of 4.49, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide is sourced from PubChem (CID 109495228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).