2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-octylguanidine;hydroiodide

C17H33IN4O — CID 111814017

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-octylguanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/Cc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C17H32N4O.HI/c1-5-6-7-8-9-10-11-19-16(18)21-13-15-20-12-14(22-15)17(2,3)4;/h12H,5-11,13H2,1-4H3,(H3,18,19,21);1H
InChIKeyMGYLRIKVYPYNLU-UHFFFAOYSA-N
MW436.38 g/mol
LogP4.35
Rot. Bonds9

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-octylguanidine;hydroiodide

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-octylguanidine;hydroiodide (PubChem CID 111814017) has the molecular formula C17H33IN4O and a molecular weight of 436.38 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-octylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-octylguanidine;hydroiodide
PubChem CID111814017
Molecular FormulaC17H33IN4O
Molecular Weight436.38 g/mol
Exact Mass436.17
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-octylguanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/Cc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C17H32N4O.HI/c1-5-6-7-8-9-10-11-19-16(18)21-13-15-20-12-14(22-15)17(2,3)4;/h12H,5-11,13H2,1-4H3,(H3,18,19,21);1H
InChIKeyMGYLRIKVYPYNLU-UHFFFAOYSA-N
XLogP4.35
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111814007
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111814036
2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-octylguanidine
CID 111822130
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111595522
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111594565
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111593196
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111592506
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111592823
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111814003
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111593778
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylphenyl)guanidine
CID 119147836
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111593579

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-octylguanidine;hydroiodide?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-octylguanidine;hydroiodide (CID 111814017) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-octylguanidine;hydroiodide.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-octylguanidine;hydroiodide?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-octylguanidine;hydroiodide is CCCCCCCCN/C(N)=N/Cc1ncc(C(C)(C)C)o1.I.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-octylguanidine;hydroiodide?
The InChIKey is MGYLRIKVYPYNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O.HI/c1-5-6-7-8-9-10-11-19-16(18)21-13-15-20-12-14(22-15)17(2,3)4;/h12H,5-11,13H2,1-4H3,(H3,18,19,21);1H.
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-octylguanidine;hydroiodide?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-octylguanidine;hydroiodide has a molecular weight of 436.38 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-octylguanidine;hydroiodide is sourced from PubChem (CID 111814017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).