1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2-dimethylguanidine;hydroiodide

C16H20F4IN5O — CID 111288454

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCc1nccn1C(F)F)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C16H19F4N5O.HI/c1-21-16(23-9-13-22-7-8-25(13)14(17)18)24(2)10-11-3-5-12(6-4-11)26-15(19)20;/h3-8,14-15H,9-10H2,1-2H3,(H,21,23);1H
InChIKeyYCLKSBWVFASERQ-UHFFFAOYSA-N
MW501.27 g/mol
LogP3.70
Rot. Bonds7

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2-dimethylguanidine;hydroiodide

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111288454) has the molecular formula C16H20F4IN5O and a molecular weight of 501.27 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111288454
Molecular FormulaC16H20F4IN5O
Molecular Weight501.27 g/mol
Exact Mass501.06
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCc1nccn1C(F)F)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C16H19F4N5O.HI/c1-21-16(23-9-13-22-7-8-25(13)14(17)18)24(2)10-11-3-5-12(6-4-11)26-15(19)20;/h3-8,14-15H,9-10H2,1-2H3,(H,21,23);1H
InChIKeyYCLKSBWVFASERQ-UHFFFAOYSA-N
XLogP3.70
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.27
LogP ≤ 53.70
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

3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307587
1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine
CID 111288049
3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111286046
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111287812
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111288548
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111288684
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111287908
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111288488
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111288278
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111288545
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288026
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288476

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 111288454) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCc1nccn1C(F)F)N(C)Cc1ccc(OC(F)F)cc1.I.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is YCLKSBWVFASERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4N5O.HI/c1-21-16(23-9-13-22-7-8-25(13)14(17)18)24(2)10-11-3-5-12(6-4-11)26-15(19)20;/h3-8,14-15H,9-10H2,1-2H3,(H,21,23);1H.
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 501.27 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111288454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).