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

C13H25IN4O2 — CID 111813993

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/Cc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C13H24N4O2.HI/c1-9(8-18-5)17-12(14)16-7-11-15-6-10(19-11)13(2,3)4;/h6,9H,7-8H2,1-5H3,(H3,14,16,17);1H
InChIKeyYGIYNMSKDGVLLD-UHFFFAOYSA-N
MW396.27 g/mol
LogP2.03
Rot. Bonds5

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

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111813993) has the molecular formula C13H25IN4O2 and a molecular weight of 396.27 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111813993
Molecular FormulaC13H25IN4O2
Molecular Weight396.27 g/mol
Exact Mass396.10
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/Cc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C13H24N4O2.HI/c1-9(8-18-5)17-12(14)16-7-11-15-6-10(19-11)13(2,3)4;/h6,9H,7-8H2,1-5H3,(H3,14,16,17);1H
InChIKeyYGIYNMSKDGVLLD-UHFFFAOYSA-N
XLogP2.03
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 52.03
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-methylbutyl)guanidine;hydroiodide
CID 111814007
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-(3,5-dimethylphenyl)guanidine
CID 111814036
2-[[4-(methoxymethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111053894
1-(1-methoxypropan-2-yl)-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111038786
1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
CID 111031466
1-(1-methoxypropan-2-yl)-2-[(3-methylfuran-2-yl)methyl]guanidine
CID 122082754
1-[(2S)-1-methoxypropan-2-yl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 129374903
1-(1-methoxypropan-2-yl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111804468
2-(1-benzofuran-2-ylmethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111071410
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylphenyl)guanidine
CID 119147836
1-(1-methoxypropan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111048901

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111813993) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is COCC(C)N/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-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is YGIYNMSKDGVLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2.HI/c1-9(8-18-5)17-12(14)16-7-11-15-6-10(19-11)13(2,3)4;/h6,9H,7-8H2,1-5H3,(H3,14,16,17);1H.
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 396.27 g/mol, XLogP of 2.03, 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-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111813993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).