1-[2-(4-chlorophenoxy)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide

C17H23ClF2IN5O — CID 111308251

IUPAC1-[2-(4-chlorophenoxy)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccn1C(F)F)N(C)CCOc1ccc(Cl)cc1.I
InChIInChI=1S/C17H22ClF2N5O.HI/c1-3-21-17(23-12-15-22-8-9-25(15)16(19)20)24(2)10-11-26-14-6-4-13(18)5-7-14;/h4-9,16H,3,10-12H2,1-2H3,(H,21,23);1H
InChIKeyOXAIKVVLXHSKNK-UHFFFAOYSA-N
MW513.76 g/mol
LogP4.03
Rot. Bonds8

About 1-[2-(4-chlorophenoxy)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide

1-[2-(4-chlorophenoxy)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111308251) has the molecular formula C17H23ClF2IN5O and a molecular weight of 513.76 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111308251
Molecular FormulaC17H23ClF2IN5O
Molecular Weight513.76 g/mol
Exact Mass513.06
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccn1C(F)F)N(C)CCOc1ccc(Cl)cc1.I
InChIInChI=1S/C17H22ClF2N5O.HI/c1-3-21-17(23-12-15-22-8-9-25(15)16(19)20)24(2)10-11-26-14-6-4-13(18)5-7-14;/h4-9,16H,3,10-12H2,1-2H3,(H,21,23);1H
InChIKeyOXAIKVVLXHSKNK-UHFFFAOYSA-N
XLogP4.03
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.76
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-chlorophenyl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111305460
1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine
CID 111288049
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111308560
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111308505
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285481
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515031
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111308196
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276891
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111308606
1-[2-(4-chlorophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine
CID 111308146
tert-butyl N-[1-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412718
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111308485

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 111308251) is 1-[2-(4-chlorophenoxy)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\Cc1nccn1C(F)F)N(C)CCOc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is OXAIKVVLXHSKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF2N5O.HI/c1-3-21-17(23-12-15-22-8-9-25(15)16(19)20)24(2)10-11-26-14-6-4-13(18)5-7-14;/h4-9,16H,3,10-12H2,1-2H3,(H,21,23);1H.
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
1-[2-(4-chlorophenoxy)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 513.76 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111308251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).