1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C19H29FIN5O — CID 111684203

IUPAC1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1c(C)nn(C)c1C)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C19H28FN5O.HI/c1-13(26-18-9-7-6-8-17(18)20)12-23-19(21-4)22-11-10-16-14(2)24-25(5)15(16)3;/h6-9,13H,10-12H2,1-5H3,(H2,21,22,23);1H
InChIKeyDCSLPKOFRZYWLB-UHFFFAOYSA-N
MW489.38 g/mol
LogP2.97
Rot. Bonds7

About 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111684203) has the molecular formula C19H29FIN5O and a molecular weight of 489.38 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111684203
Molecular FormulaC19H29FIN5O
Molecular Weight489.38 g/mol
Exact Mass489.14
IUPAC Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1c(C)nn(C)c1C)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C19H28FN5O.HI/c1-13(26-18-9-7-6-8-17(18)20)12-23-19(21-4)22-11-10-16-14(2)24-25(5)15(16)3;/h6-9,13H,10-12H2,1-5H3,(H2,21,22,23);1H
InChIKeyDCSLPKOFRZYWLB-UHFFFAOYSA-N
XLogP2.97
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
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-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111362093
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111264656
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494981
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111684171
2-methyl-1-(2-phenylethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111134476
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111682884
1-[2-(2-fluorophenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494721
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111685009
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111684003
1-(2,3-diphenylpropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 109389315
2-methyl-1-(3-phenoxypropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111418082
N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111685041

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111684203) is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1c(C)nn(C)c1C)NCC(C)Oc1ccccc1F.I.
What is the InChIKey of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is DCSLPKOFRZYWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5O.HI/c1-13(26-18-9-7-6-8-17(18)20)12-23-19(21-4)22-11-10-16-14(2)24-25(5)15(16)3;/h6-9,13H,10-12H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 489.38 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111684203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).