1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide

C15H23FIN3O — CID 111829826

IUPAC1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCC1(C)COC1.I
InChIInChI=1S/C15H22FN3O.HI/c1-3-17-14(19-9-15(2)10-20-11-15)18-8-12-6-4-5-7-13(12)16;/h4-7H,3,8-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyFLZRIJMWZJFPIZ-UHFFFAOYSA-N
MW407.27 g/mol
LogP2.54
Rot. Bonds5

About 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111829826) has the molecular formula C15H23FIN3O and a molecular weight of 407.27 g/mol. Its IUPAC name is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111829826
Molecular FormulaC15H23FIN3O
Molecular Weight407.27 g/mol
Exact Mass407.09
IUPAC Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCC1(C)COC1.I
InChIInChI=1S/C15H22FN3O.HI/c1-3-17-14(19-9-15(2)10-20-11-15)18-8-12-6-4-5-7-13(12)16;/h4-7H,3,8-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyFLZRIJMWZJFPIZ-UHFFFAOYSA-N
XLogP2.54
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine
CID 111828869
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine
CID 111829117
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111794968
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111783643
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111827490
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111266997
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111265362
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111829820
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111266157
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497552
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(3-methylbutyl)guanidine
CID 110978267
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(3-hydroxy-2-methylpropyl)guanidine
CID 111267053

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide (CID 111829826) is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1F)NCC1(C)COC1.I.
What is the InChIKey of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is FLZRIJMWZJFPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O.HI/c1-3-17-14(19-9-15(2)10-20-11-15)18-8-12-6-4-5-7-13(12)16;/h4-7H,3,8-11H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 407.27 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111829826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).