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

C15H25FIN3 — CID 111151761

IUPAC1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1ccc(C)c(F)c1)NCC.I
InChIInChI=1S/C15H24FN3.HI/c1-4-6-9-18-15(17-5-2)19-11-13-8-7-12(3)14(16)10-13;/h7-8,10H,4-6,9,11H2,1-3H3,(H2,17,18,19);1H
InChIKeyDLCNYYQJOHGOCL-UHFFFAOYSA-N
MW393.29 g/mol
LogP3.61
Rot. Bonds6

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

1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111151761) has the molecular formula C15H25FIN3 and a molecular weight of 393.29 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111151761
Molecular FormulaC15H25FIN3
Molecular Weight393.29 g/mol
Exact Mass393.11
IUPAC Name1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1ccc(C)c(F)c1)NCC.I
InChIInChI=1S/C15H24FN3.HI/c1-4-6-9-18-15(17-5-2)19-11-13-8-7-12(3)14(16)10-13;/h7-8,10H,4-6,9,11H2,1-3H3,(H2,17,18,19);1H
InChIKeyDLCNYYQJOHGOCL-UHFFFAOYSA-N
XLogP3.61
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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
CID 111151762
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110976361
ethyl 4-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]butanoate
CID 111847049
1-butyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111037700
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111845716
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111846475
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111794038
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111846568
1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 110945837
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111845717
1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine
CID 111131622

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide (CID 111151761) is 1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide is CCCCN/C(=N/Cc1ccc(C)c(F)c1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is DLCNYYQJOHGOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3.HI/c1-4-6-9-18-15(17-5-2)19-11-13-8-7-12(3)14(16)10-13;/h7-8,10H,4-6,9,11H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide?
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 393.29 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111151761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).