1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

C16H31IN4O2 — CID 111594870

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C16H30N4O2.HI/c1-6-21-10-8-7-9-18-15(17-5)20-12-14-19-11-13(22-14)16(2,3)4;/h11H,6-10,12H2,1-5H3,(H2,17,18,20);1H
InChIKeyVVNCTRLWPJGHAN-UHFFFAOYSA-N
MW438.35 g/mol
LogP3.07
Rot. Bonds8

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (PubChem CID 111594870) has the molecular formula C16H31IN4O2 and a molecular weight of 438.35 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
PubChem CID111594870
Molecular FormulaC16H31IN4O2
Molecular Weight438.35 g/mol
Exact Mass438.15
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C16H30N4O2.HI/c1-6-21-10-8-7-9-18-15(17-5)20-12-14-19-11-13(22-14)16(2,3)4;/h11H,6-10,12H2,1-5H3,(H2,17,18,20);1H
InChIKeyVVNCTRLWPJGHAN-UHFFFAOYSA-N
XLogP3.07
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111594871
1-(3-butoxypropyl)-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111595502
ethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111594073
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(dipropylamino)propyl]-2-methylguanidine;hydroiodide
CID 111595749
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
CID 111594654
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 111592647
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111593296
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111595062
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111594184
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
CID 111594504
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111595266
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111595241

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (CID 111594870) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is CCOCCCCN/C(=N\C)NCc1ncc(C(C)(C)C)o1.I.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The InChIKey is VVNCTRLWPJGHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2.HI/c1-6-21-10-8-7-9-18-15(17-5)20-12-14-19-11-13(22-14)16(2,3)4;/h11H,6-10,12H2,1-5H3,(H2,17,18,20);1H.
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide has a molecular weight of 438.35 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111594870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).