1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

C16H22F2IN5O — CID 111288548

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cnn(C)c1)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C16H21F2N5O.HI/c1-19-16(20-8-13-9-21-23(3)11-13)22(2)10-12-4-6-14(7-5-12)24-15(17)18;/h4-7,9,11,15H,8,10H2,1-3H3,(H,19,20);1H
InChIKeyCCFWGXPHOMNNNQ-UHFFFAOYSA-N
MW465.29 g/mol
LogP2.85
Rot. Bonds6

About 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111288548) has the molecular formula C16H22F2IN5O and a molecular weight of 465.29 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111288548
Molecular FormulaC16H22F2IN5O
Molecular Weight465.29 g/mol
Exact Mass465.08
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cnn(C)c1)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C16H21F2N5O.HI/c1-19-16(20-8-13-9-21-23(3)11-13)22(2)10-12-4-6-14(7-5-12)24-15(17)18;/h4-7,9,11,15H,8,10H2,1-3H3,(H,19,20);1H
InChIKeyCCFWGXPHOMNNNQ-UHFFFAOYSA-N
XLogP2.85
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 52.85
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-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111272644
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111283320
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111307712
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111287812
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288476
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111286172
3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111984881
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288454
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111287916
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111287908
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-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111288684

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111288548) is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cnn(C)c1)N(C)Cc1ccc(OC(F)F)cc1.I.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is CCFWGXPHOMNNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N5O.HI/c1-19-16(20-8-13-9-21-23(3)11-13)22(2)10-12-4-6-14(7-5-12)24-15(17)18;/h4-7,9,11,15H,8,10H2,1-3H3,(H,19,20);1H.
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 465.29 g/mol, XLogP of 2.85, 6 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]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111288548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).