1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C18H26FIN4O2 — CID 111985966

IUPAC1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCC(C)Oc1ccc(F)cc1.I
InChIInChI=1S/C18H25FN4O2.HI/c1-12(2)17-9-16(25-23-17)11-22-18(20-4)21-10-13(3)24-15-7-5-14(19)6-8-15;/h5-9,12-13H,10-11H2,1-4H3,(H2,20,21,22);1H
InChIKeyDVVPLZZRRFPZPV-UHFFFAOYSA-N
MW476.33 g/mol
LogP3.69
Rot. Bonds7

About 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111985966) has the molecular formula C18H26FIN4O2 and a molecular weight of 476.33 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111985966
Molecular FormulaC18H26FIN4O2
Molecular Weight476.33 g/mol
Exact Mass476.11
IUPAC Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCC(C)Oc1ccc(F)cc1.I
InChIInChI=1S/C18H25FN4O2.HI/c1-12(2)17-9-16(25-23-17)11-22-18(20-4)21-10-13(3)24-15-7-5-14(19)6-8-15;/h5-9,12-13H,10-11H2,1-4H3,(H2,20,21,22);1H
InChIKeyDVVPLZZRRFPZPV-UHFFFAOYSA-N
XLogP3.69
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 53.69
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

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111677660
1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586400
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586772
1-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586788
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111512953
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585523
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585141
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586032
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111584017
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111676395
2-methyl-1-(3-phenoxypropyl)-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585220

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111985966) is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cc(C(C)C)no1)NCC(C)Oc1ccc(F)cc1.I.
What is the InChIKey of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is DVVPLZZRRFPZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2.HI/c1-12(2)17-9-16(25-23-17)11-22-18(20-4)21-10-13(3)24-15-7-5-14(19)6-8-15;/h5-9,12-13H,10-11H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 476.33 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111985966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).