1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide

C19H23F3IN3O2 — CID 111500506

IUPAC1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCc1ccc(OC)cc1OC(F)F.I
InChIInChI=1S/C19H22F3N3O2.HI/c1-3-23-19(24-11-13-4-7-15(20)8-5-13)25-12-14-6-9-16(26-2)10-17(14)27-18(21)22;/h4-10,18H,3,11-12H2,1-2H3,(H2,23,24,25);1H
InChIKeyMWLBTFZSEBQOCU-UHFFFAOYSA-N
MW509.31 g/mol
LogP4.31
Rot. Bonds8

About 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide

1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111500506) has the molecular formula C19H23F3IN3O2 and a molecular weight of 509.31 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
PubChem CID111500506
Molecular FormulaC19H23F3IN3O2
Molecular Weight509.31 g/mol
Exact Mass509.08
IUPAC Name1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCc1ccc(OC)cc1OC(F)F.I
InChIInChI=1S/C19H22F3N3O2.HI/c1-3-23-19(24-11-13-4-7-15(20)8-5-13)25-12-14-6-9-16(26-2)10-17(14)27-18(21)22;/h4-10,18H,3,11-12H2,1-2H3,(H2,23,24,25);1H
InChIKeyMWLBTFZSEBQOCU-UHFFFAOYSA-N
XLogP4.31
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.31
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111671216
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111879745
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111987144
2-[(2,5-difluorophenyl)methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111903495
2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111499984
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 111181453
1-[[2-(difluoromethoxy)phenyl]methyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111866353
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265614
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878340
1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231252
1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111901616
1-benzyl-3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 111492861

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide (CID 111500506) is 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1)NCc1ccc(OC)cc1OC(F)F.I.
What is the InChIKey of 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The InChIKey is MWLBTFZSEBQOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2.HI/c1-3-23-19(24-11-13-4-7-15(20)8-5-13)25-12-14-6-9-16(26-2)10-17(14)27-18(21)22;/h4-10,18H,3,11-12H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 509.31 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111500506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).