2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide

C21H32FIN4O2 — CID 109476240

IUPAC2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1c(C)noc1C)NCC(CC)Oc1cccc(F)c1.I
InChIInChI=1S/C21H31FN4O2.HI/c1-6-18(27-19-10-8-9-17(22)11-19)13-25-21(23-7-2)24-12-14(3)20-15(4)26-28-16(20)5;/h8-11,14,18H,6-7,12-13H2,1-5H3,(H2,23,24,25);1H
InChIKeyRQKHMWBUEFTTRK-UHFFFAOYSA-N
MW518.42 g/mol
LogP4.56
Rot. Bonds9

About 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide

2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide (PubChem CID 109476240) has the molecular formula C21H32FIN4O2 and a molecular weight of 518.42 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
PubChem CID109476240
Molecular FormulaC21H32FIN4O2
Molecular Weight518.42 g/mol
Exact Mass518.16
IUPAC Name2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1c(C)noc1C)NCC(CC)Oc1cccc(F)c1.I
InChIInChI=1S/C21H31FN4O2.HI/c1-6-18(27-19-10-8-9-17(22)11-19)13-25-21(23-7-2)24-12-14(3)20-15(4)26-28-16(20)5;/h8-11,14,18H,6-7,12-13H2,1-5H3,(H2,23,24,25);1H
InChIKeyRQKHMWBUEFTTRK-UHFFFAOYSA-N
XLogP4.56
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.42
LogP ≤ 54.56
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

2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
CID 109475644
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 109475940
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109475180
N-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 109476115
2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109475634
N-tert-butyl-2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]acetamide
CID 109475233
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 109475254
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-methoxyethyl)guanidine
CID 109475869
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide
CID 109475948
1-[2-(3-fluorophenoxy)butyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111970194
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 109475257
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
CID 109475501

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide (CID 109476240) is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide is CCN/C(=N\CC(C)c1c(C)noc1C)NCC(CC)Oc1cccc(F)c1.I.
What is the InChIKey of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide?
The InChIKey is RQKHMWBUEFTTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O2.HI/c1-6-18(27-19-10-8-9-17(22)11-19)13-25-21(23-7-2)24-12-14(3)20-15(4)26-28-16(20)5;/h8-11,14,18H,6-7,12-13H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide?
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide has a molecular weight of 518.42 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 109476240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).