1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide

C19H28FIN4O — CID 110978728

IUPAC1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(C)C)NCCc1coc(-c2ccc(F)cc2)n1.I
InChIInChI=1S/C19H27FN4O.HI/c1-4-21-19(22-11-9-14(2)3)23-12-10-17-13-25-18(24-17)15-5-7-16(20)8-6-15;/h5-8,13-14H,4,9-12H2,1-3H3,(H2,21,22,23);1H
InChIKeyHUDPWGOEQHUZOQ-UHFFFAOYSA-N
MW474.36 g/mol
LogP4.24
Rot. Bonds8

About 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide

1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 110978728) has the molecular formula C19H28FIN4O and a molecular weight of 474.36 g/mol. Its IUPAC name is 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
PubChem CID110978728
Molecular FormulaC19H28FIN4O
Molecular Weight474.36 g/mol
Exact Mass474.13
IUPAC Name1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(C)C)NCCc1coc(-c2ccc(F)cc2)n1.I
InChIInChI=1S/C19H27FN4O.HI/c1-4-21-19(22-11-9-14(2)3)23-12-10-17-13-25-18(24-17)15-5-7-16(20)8-6-15;/h5-8,13-14H,4,9-12H2,1-3H3,(H2,21,22,23);1H
InChIKeyHUDPWGOEQHUZOQ-UHFFFAOYSA-N
XLogP4.24
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine
CID 110978729
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180414
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110941717
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-hydroxy-3-phenylpropyl)guanidine
CID 111665832
2-(3-ethoxypropyl)-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111223072
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351443
2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111694059
1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180426
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187760
N,N-diethyl-3-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111942342
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704850
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111711413

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide (CID 110978728) is 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide is CCN/C(=N\CCC(C)C)NCCc1coc(-c2ccc(F)cc2)n1.I.
What is the InChIKey of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is HUDPWGOEQHUZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O.HI/c1-4-21-19(22-11-9-14(2)3)23-12-10-17-13-25-18(24-17)15-5-7-16(20)8-6-15;/h5-8,13-14H,4,9-12H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 474.36 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110978728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).