1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide

C18H21F3IN3O2 — CID 111864775

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOc1cccc(F)c1)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C18H20F3N3O2.HI/c1-22-18(23-9-10-25-15-7-4-6-14(19)11-15)24-12-13-5-2-3-8-16(13)26-17(20)21;/h2-8,11,17H,9-10,12H2,1H3,(H2,22,23,24);1H
InChIKeyATTXRPHOKKVOBW-UHFFFAOYSA-N
MW495.28 g/mol
LogP3.79
Rot. Bonds8

About 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide

1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111864775) has the molecular formula C18H21F3IN3O2 and a molecular weight of 495.28 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111864775
Molecular FormulaC18H21F3IN3O2
Molecular Weight495.28 g/mol
Exact Mass495.06
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOc1cccc(F)c1)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C18H20F3N3O2.HI/c1-22-18(23-9-10-25-15-7-4-6-14(19)11-15)24-12-13-5-2-3-8-16(13)26-17(20)21;/h2-8,11,17H,9-10,12H2,1H3,(H2,22,23,24);1H
InChIKeyATTXRPHOKKVOBW-UHFFFAOYSA-N
XLogP3.79
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.28
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-ethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111880346
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942491
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111878250
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976476
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229285
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555724
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135344
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 112000000
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006679
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 111894291
1-[2-(3-fluorophenoxy)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111970875

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide (CID 111864775) is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCOc1cccc(F)c1)NCc1ccccc1OC(F)F.I.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is ATTXRPHOKKVOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2.HI/c1-22-18(23-9-10-25-15-7-4-6-14(19)11-15)24-12-13-5-2-3-8-16(13)26-17(20)21;/h2-8,11,17H,9-10,12H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide?
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 495.28 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111864775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).