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

C14H27IN4O — CID 111814007

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/Cc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C14H26N4O.HI/c1-10(2)6-7-16-13(15)18-9-12-17-8-11(19-12)14(3,4)5;/h8,10H,6-7,9H2,1-5H3,(H3,15,16,18);1H
InChIKeyQNJSBSXKDQTYDA-UHFFFAOYSA-N
MW394.30 g/mol
LogP3.04
Rot. Bonds5

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

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111814007) has the molecular formula C14H27IN4O and a molecular weight of 394.30 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111814007
Molecular FormulaC14H27IN4O
Molecular Weight394.30 g/mol
Exact Mass394.12
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/Cc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C14H26N4O.HI/c1-10(2)6-7-16-13(15)18-9-12-17-8-11(19-12)14(3,4)5;/h8,10H,6-7,9H2,1-5H3,(H3,15,16,18);1H
InChIKeyQNJSBSXKDQTYDA-UHFFFAOYSA-N
XLogP3.04
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-octylguanidine;hydroiodide
CID 111814017
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111813993
1-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111078272
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-[2-(3-methylbutoxy)ethyl]guanidine
CID 111593794
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111814036
2-[(5-methyl-1,3-oxazol-2-yl)methyl]-1-(2-methylpropyl)guanidine
CID 106373219
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylphenyl)guanidine
CID 119147836
1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111023317
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110031291
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111048911
2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111071333

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide (CID 111814007) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide is CC(C)CCN/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-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is QNJSBSXKDQTYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O.HI/c1-10(2)6-7-16-13(15)18-9-12-17-8-11(19-12)14(3,4)5;/h8,10H,6-7,9H2,1-5H3,(H3,15,16,18);1H.
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 394.30 g/mol, XLogP of 3.04, 5 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-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111814007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).