1-butan-2-yl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide

C15H21IN4O — CID 110927490

IUPAC1-butan-2-yl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/Cc1cc(-c2ccccc2)on1.I
InChIInChI=1S/C15H20N4O.HI/c1-3-11(2)18-15(16)17-10-13-9-14(20-19-13)12-7-5-4-6-8-12;/h4-9,11H,3,10H2,1-2H3,(H3,16,17,18);1H
InChIKeyRWEFQSVUIMKSLB-UHFFFAOYSA-N
MW400.26 g/mol
LogP3.16
Rot. Bonds5

About 1-butan-2-yl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide

1-butan-2-yl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 110927490) has the molecular formula C15H21IN4O and a molecular weight of 400.26 g/mol. Its IUPAC name is 1-butan-2-yl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID110927490
Molecular FormulaC15H21IN4O
Molecular Weight400.26 g/mol
Exact Mass400.08
IUPAC Name1-butan-2-yl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/Cc1cc(-c2ccccc2)on1.I
InChIInChI=1S/C15H20N4O.HI/c1-3-11(2)18-15(16)17-10-13-9-14(20-19-13)12-7-5-4-6-8-12;/h4-9,11H,3,10H2,1-2H3,(H3,16,17,18);1H
InChIKeyRWEFQSVUIMKSLB-UHFFFAOYSA-N
XLogP3.16
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 53.16
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

1-(2-methylpropyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111078067
1-phenyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 110927486
1-hexyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078074
1,1-diethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078072
N-butan-2-yl-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
CID 16878276
1-(3-ethylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111078093
1-ethyl-3-(1-phenylethyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 110950311
1-(3-methylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078048
2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide
CID 110062304
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111022232
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078128
1-butan-2-yl-2-(thiophen-2-ylmethyl)guanidine
CID 110919590

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (CID 110927490) is 1-butan-2-yl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is CCC(C)N/C(N)=N/Cc1cc(-c2ccccc2)on1.I.
What is the InChIKey of 1-butan-2-yl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is RWEFQSVUIMKSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O.HI/c1-3-11(2)18-15(16)17-10-13-9-14(20-19-13)12-7-5-4-6-8-12;/h4-9,11H,3,10H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 1-butan-2-yl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
1-butan-2-yl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 400.26 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110927490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).