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

C17H25FIN5O — CID 111503486

IUPAC3-[2-(3-fluorophenoxy)propyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(C)Oc1cccc(F)c1)N(C)Cc1cnn(C)c1.I
InChIInChI=1S/C17H24FN5O.HI/c1-13(24-16-7-5-6-15(18)8-16)9-20-17(19-2)22(3)11-14-10-21-23(4)12-14;/h5-8,10,12-13H,9,11H2,1-4H3,(H,19,20);1H
InChIKeyQYLDIUSLBLXDAU-UHFFFAOYSA-N
MW461.32 g/mol
LogP2.65
Rot. Bonds6

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

3-[2-(3-fluorophenoxy)propyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111503486) has the molecular formula C17H25FIN5O and a molecular weight of 461.32 g/mol. Its IUPAC name is 3-[2-(3-fluorophenoxy)propyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(3-fluorophenoxy)propyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111503486
Molecular FormulaC17H25FIN5O
Molecular Weight461.32 g/mol
Exact Mass461.11
IUPAC Name3-[2-(3-fluorophenoxy)propyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(C)Oc1cccc(F)c1)N(C)Cc1cnn(C)c1.I
InChIInChI=1S/C17H24FN5O.HI/c1-13(24-16-7-5-6-15(18)8-16)9-20-17(19-2)22(3)11-14-10-21-23(4)12-14;/h5-8,10,12-13H,9,11H2,1-4H3,(H,19,20);1H
InChIKeyQYLDIUSLBLXDAU-UHFFFAOYSA-N
XLogP2.65
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 52.65
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-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111286172
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111681725
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111286428
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111288548
1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111496204
4-methyl-N-[2-[3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propyl]benzamide
CID 45174095
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-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111272644
1,2-dimethyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111984823
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111680897
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681899

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenoxy)propyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[2-(3-fluorophenoxy)propyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111503486) is 3-[2-(3-fluorophenoxy)propyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(3-fluorophenoxy)propyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[2-(3-fluorophenoxy)propyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC(C)Oc1cccc(F)c1)N(C)Cc1cnn(C)c1.I.
What is the InChIKey of 3-[2-(3-fluorophenoxy)propyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is QYLDIUSLBLXDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5O.HI/c1-13(24-16-7-5-6-15(18)8-16)9-20-17(19-2)22(3)11-14-10-21-23(4)12-14;/h5-8,10,12-13H,9,11H2,1-4H3,(H,19,20);1H.
What are the key properties of 3-[2-(3-fluorophenoxy)propyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
3-[2-(3-fluorophenoxy)propyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 461.32 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenoxy)propyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111503486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).