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

C16H22F2IN5O — CID 111865265

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCn1ccnc1)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C16H21F2N5O.HI/c1-19-16(21-7-4-9-23-10-8-20-12-23)22-11-13-5-2-3-6-14(13)24-15(17)18;/h2-3,5-6,8,10,12,15H,4,7,9,11H2,1H3,(H2,19,21,22);1H
InChIKeyODFBBJDTYNFDIB-UHFFFAOYSA-N
MW465.29 g/mol
LogP2.86
Rot. Bonds8

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

1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111865265) has the molecular formula C16H22F2IN5O and a molecular weight of 465.29 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
PubChem CID111865265
Molecular FormulaC16H22F2IN5O
Molecular Weight465.29 g/mol
Exact Mass465.08
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCn1ccnc1)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C16H21F2N5O.HI/c1-19-16(21-7-4-9-23-10-8-20-12-23)22-11-13-5-2-3-6-14(13)24-15(17)18;/h2-3,5-6,8,10,12,15H,4,7,9,11H2,1H3,(H2,19,21,22);1H
InChIKeyODFBBJDTYNFDIB-UHFFFAOYSA-N
XLogP2.86
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 52.86
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]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976476
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111865004
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine
CID 111865982
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111865492
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969415
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942491
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111866439
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135344
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135288
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 112000000
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111866419

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide (CID 111865265) is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCCn1ccnc1)NCc1ccccc1OC(F)F.I.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is ODFBBJDTYNFDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N5O.HI/c1-19-16(21-7-4-9-23-10-8-20-12-23)22-11-13-5-2-3-6-14(13)24-15(17)18;/h2-3,5-6,8,10,12,15H,4,7,9,11H2,1H3,(H2,19,21,22);1H.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide?
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 465.29 g/mol, XLogP of 2.86, 8 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-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111865265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).