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

C18H21F3IN3O2 — CID 111500660

IUPAC1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1F)NCc1ccc(OC)cc1OC(F)F.I
InChIInChI=1S/C18H20F3N3O2.HI/c1-22-18(23-10-12-5-3-4-6-15(12)19)24-11-13-7-8-14(25-2)9-16(13)26-17(20)21;/h3-9,17H,10-11H2,1-2H3,(H2,22,23,24);1H
InChIKeyFGEDFIVVMPZOIP-UHFFFAOYSA-N
MW495.28 g/mol
LogP3.92
Rot. Bonds7

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

1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111500660) has the molecular formula C18H21F3IN3O2 and a molecular weight of 495.28 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111500660
Molecular FormulaC18H21F3IN3O2
Molecular Weight495.28 g/mol
Exact Mass495.06
IUPAC Name1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1F)NCc1ccc(OC)cc1OC(F)F.I
InChIInChI=1S/C18H20F3N3O2.HI/c1-22-18(23-10-12-5-3-4-6-15(12)19)24-11-13-7-8-14(25-2)9-16(13)26-17(20)21;/h3-9,17H,10-11H2,1-2H3,(H2,22,23,24);1H
InChIKeyFGEDFIVVMPZOIP-UHFFFAOYSA-N
XLogP3.92
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.28
LogP ≤ 53.92
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-benzyl-3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 111492861
1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111988816
1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181261
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111878569
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111878568
N-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111864678
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339958
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942491
1-[(2-fluorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111265236
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111521588
1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111500506
1-[2-(difluoromethoxy)-4-methoxyphenyl]-N-methylmethanamine
CID 61270001

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111500660) is 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccccc1F)NCc1ccc(OC)cc1OC(F)F.I.
What is the InChIKey of 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is FGEDFIVVMPZOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2.HI/c1-22-18(23-10-12-5-3-4-6-15(12)19)24-11-13-7-8-14(25-2)9-16(13)26-17(20)21;/h3-9,17H,10-11H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 495.28 g/mol, XLogP of 3.92, 7 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-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111500660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).