1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide

C17H29FIN3O — CID 111846568

IUPAC1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCCOCC(C)C.I
InChIInChI=1S/C17H28FN3O.HI/c1-5-19-17(20-8-9-22-12-13(2)3)21-11-15-7-6-14(4)16(18)10-15;/h6-7,10,13H,5,8-9,11-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyAPGNGWFWJFBJMJ-UHFFFAOYSA-N
MW437.34 g/mol
LogP3.48
Rot. Bonds8

About 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide (PubChem CID 111846568) has the molecular formula C17H29FIN3O and a molecular weight of 437.34 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
PubChem CID111846568
Molecular FormulaC17H29FIN3O
Molecular Weight437.34 g/mol
Exact Mass437.13
IUPAC Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCCOCC(C)C.I
InChIInChI=1S/C17H28FN3O.HI/c1-5-19-17(20-8-9-22-12-13(2)3)21-11-15-7-6-14(4)16(18)10-15;/h6-7,10,13H,5,8-9,11-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyAPGNGWFWJFBJMJ-UHFFFAOYSA-N
XLogP3.48
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111151761
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111846772
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110976361
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111151762
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111243946
1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 110945837
propan-2-yl 3-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]propanoate
CID 111844433
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111845716
1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111360727
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394522
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111845717
2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111896004

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide (CID 111846568) is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)c(F)c1)NCCOCC(C)C.I.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide?
The InChIKey is APGNGWFWJFBJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O.HI/c1-5-19-17(20-8-9-22-12-13(2)3)21-11-15-7-6-14(4)16(18)10-15;/h6-7,10,13H,5,8-9,11-12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide?
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide has a molecular weight of 437.34 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111846568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).