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

C22H30F2IN3O3 — CID 111865279

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOCCOCc1cccc(CN/C(=N\C)NCc2ccccc2OC(F)F)c1.I
InChIInChI=1S/C22H29F2N3O3.HI/c1-3-28-11-12-29-16-18-8-6-7-17(13-18)14-26-22(25-2)27-15-19-9-4-5-10-20(19)30-21(23)24;/h4-10,13,21H,3,11-12,14-16H2,1-2H3,(H2,25,26,27);1H
InChIKeyPFHSCQUKORXVHE-UHFFFAOYSA-N
MW549.40 g/mol
LogP4.32
Rot. Bonds12

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

1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111865279) has the molecular formula C22H30F2IN3O3 and a molecular weight of 549.40 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111865279
Molecular FormulaC22H30F2IN3O3
Molecular Weight549.40 g/mol
Exact Mass549.13
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOCCOCc1cccc(CN/C(=N\C)NCc2ccccc2OC(F)F)c1.I
InChIInChI=1S/C22H29F2N3O3.HI/c1-3-28-11-12-29-16-18-8-6-7-17(13-18)14-26-22(25-2)27-15-19-9-4-5-10-20(19)30-21(23)24;/h4-10,13,21H,3,11-12,14-16H2,1-2H3,(H2,25,26,27);1H
InChIKeyPFHSCQUKORXVHE-UHFFFAOYSA-N
XLogP4.32
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.40
LogP ≤ 54.32
H-Bond Donors ≤ 52
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-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111866175
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 111866444
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110915556
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111852125
3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111865561
1-[(3-chlorophenyl)methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111176834
3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111865562
1-tert-butyl-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110965334
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135344
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229435
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217058
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853180

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111865279) is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is CCOCCOCc1cccc(CN/C(=N\C)NCc2ccccc2OC(F)F)c1.I.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is PFHSCQUKORXVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O3.HI/c1-3-28-11-12-29-16-18-8-6-7-17(13-18)14-26-22(25-2)27-15-19-9-4-5-10-20(19)30-21(23)24;/h4-10,13,21H,3,11-12,14-16H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 549.40 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111865279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).