1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide

C15H24F2IN3O2 — CID 111288072

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCOC)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C15H23F2N3O2.HI/c1-4-18-15(19-9-10-21-3)20(2)11-12-5-7-13(8-6-12)22-14(16)17;/h5-8,14H,4,9-11H2,1-3H3,(H,18,19);1H
InChIKeyGLAHFISHKHIXSS-UHFFFAOYSA-N
MW443.28 g/mol
LogP2.95
Rot. Bonds8

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide

1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide (PubChem CID 111288072) has the molecular formula C15H24F2IN3O2 and a molecular weight of 443.28 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide
PubChem CID111288072
Molecular FormulaC15H24F2IN3O2
Molecular Weight443.28 g/mol
Exact Mass443.09
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCOC)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C15H23F2N3O2.HI/c1-4-18-15(19-9-10-21-3)20(2)11-12-5-7-13(8-6-12)22-14(16)17;/h5-8,14H,4,9-11H2,1-3H3,(H,18,19);1H
InChIKeyGLAHFISHKHIXSS-UHFFFAOYSA-N
XLogP2.95
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
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-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111287830
3-ethyl-2-(2-methoxyethyl)-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289253
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine;hydroiodide
CID 111288322
N-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111288093
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111514375
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111288646
2-[4-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111287650
N-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111288398
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine
CID 111288235
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111293672
3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289151
1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine
CID 111292945

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide (CID 111288072) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide is CCN/C(=N\CCOC)N(C)Cc1ccc(OC(F)F)cc1.I.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide?
The InChIKey is GLAHFISHKHIXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3O2.HI/c1-4-18-15(19-9-10-21-3)20(2)11-12-5-7-13(8-6-12)22-14(16)17;/h5-8,14H,4,9-11H2,1-3H3,(H,18,19);1H.
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide has a molecular weight of 443.28 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111288072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).