2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C18H27IN4O2 — CID 111814003

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/Cc2ncc(C(C)(C)C)o2)cc1.I
InChIInChI=1S/C18H26N4O2.HI/c1-12(2)23-14-8-6-13(7-9-14)22-17(19)21-11-16-20-10-15(24-16)18(3,4)5;/h6-10,12H,11H2,1-5H3,(H3,19,21,22);1H
InChIKeyOPVGICHKUIKICG-UHFFFAOYSA-N
MW458.34 g/mol
LogP4.30
Rot. Bonds5

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111814003) has the molecular formula C18H27IN4O2 and a molecular weight of 458.34 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111814003
Molecular FormulaC18H27IN4O2
Molecular Weight458.34 g/mol
Exact Mass458.12
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/Cc2ncc(C(C)(C)C)o2)cc1.I
InChIInChI=1S/C18H26N4O2.HI/c1-12(2)23-14-8-6-13(7-9-14)22-17(19)21-11-16-20-10-15(24-16)18(3,4)5;/h6-10,12H,11H2,1-5H3,(H3,19,21,22);1H
InChIKeyOPVGICHKUIKICG-UHFFFAOYSA-N
XLogP4.30
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 54.30
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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111814036
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylphenyl)guanidine
CID 119147836
2-[(3-methyl-2-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111802395
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111813993
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111814007
2-[(4,6-dimethyl-3-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 122098120
2-[(2-methylpyrimidin-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 119119967
2-[(1-methylpyrazol-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111081485
2-[(5-methylthiophen-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111046053
2-[(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 119121582
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111089854
2-tert-butyl-1-(4-propan-2-yloxyphenyl)guanidine
CID 55068406

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111814003) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CC(C)Oc1ccc(N/C(N)=N/Cc2ncc(C(C)(C)C)o2)cc1.I.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is OPVGICHKUIKICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.HI/c1-12(2)23-14-8-6-13(7-9-14)22-17(19)21-11-16-20-10-15(24-16)18(3,4)5;/h6-10,12H,11H2,1-5H3,(H3,19,21,22);1H.
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 458.34 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111814003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).