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

C17H25IN4O — CID 111078074

IUPAC1-hexyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/Cc1cc(-c2ccccc2)on1.I
InChIInChI=1S/C17H24N4O.HI/c1-2-3-4-8-11-19-17(18)20-13-15-12-16(22-21-15)14-9-6-5-7-10-14;/h5-7,9-10,12H,2-4,8,11,13H2,1H3,(H3,18,19,20);1H
InChIKeyCOPHURBQKGLRTA-UHFFFAOYSA-N
MW428.32 g/mol
LogP3.94
Rot. Bonds8

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

1-hexyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111078074) has the molecular formula C17H25IN4O and a molecular weight of 428.32 g/mol. Its IUPAC name is 1-hexyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hexyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111078074
Molecular FormulaC17H25IN4O
Molecular Weight428.32 g/mol
Exact Mass428.11
IUPAC Name1-hexyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/Cc1cc(-c2ccccc2)on1.I
InChIInChI=1S/C17H24N4O.HI/c1-2-3-4-8-11-19-17(18)20-13-15-12-16(22-21-15)14-9-6-5-7-10-14;/h5-7,9-10,12H,2-4,8,11,13H2,1H3,(H3,18,19,20);1H
InChIKeyCOPHURBQKGLRTA-UHFFFAOYSA-N
XLogP3.94
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.94
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

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-butan-2-yl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 110927490
1-(3-butoxypropyl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111239321
1,1-diethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078072
1-(3-ethylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111078093
1-(3-methylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078048
2-[(6-methyl-2-pyridinyl)methyl]-1-octylguanidine;hydroiodide
CID 111062653
1-butyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111023230
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111226744
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-octylguanidine;hydroiodide
CID 109394728
2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine
CID 155530379

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-hexyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (CID 111078074) is 1-hexyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hexyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-hexyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is CCCCCCN/C(N)=N/Cc1cc(-c2ccccc2)on1.I.
What is the InChIKey of 1-hexyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is COPHURBQKGLRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O.HI/c1-2-3-4-8-11-19-17(18)20-13-15-12-16(22-21-15)14-9-6-5-7-10-14;/h5-7,9-10,12H,2-4,8,11,13H2,1H3,(H3,18,19,20);1H.
What are the key properties of 1-hexyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
1-hexyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 428.32 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111078074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).