1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide

C17H33IN4O — CID 111763038

IUPAC1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N\C)NCCc1c(C)noc1C.I
InChIInChI=1S/C17H32N4O.HI/c1-6-7-8-9-10-13(2)20-17(18-5)19-12-11-16-14(3)21-22-15(16)4;/h13H,6-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyYKRCMZVQMMPGIR-UHFFFAOYSA-N
MW436.38 g/mol
LogP3.98
Rot. Bonds9

About 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide

1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide (PubChem CID 111763038) has the molecular formula C17H33IN4O and a molecular weight of 436.38 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
PubChem CID111763038
Molecular FormulaC17H33IN4O
Molecular Weight436.38 g/mol
Exact Mass436.17
IUPAC Name1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N\C)NCCc1c(C)noc1C.I
InChIInChI=1S/C17H32N4O.HI/c1-6-7-8-9-10-13(2)20-17(18-5)19-12-11-16-14(3)21-22-15(16)4;/h13H,6-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyYKRCMZVQMMPGIR-UHFFFAOYSA-N
XLogP3.98
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 53.98
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-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111762902
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763506
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-octan-2-ylguanidine
CID 111793775
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195349
1-[2-(furan-2-yl)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111194871
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111768172
N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111195269
1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111782437
1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212382
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-propylguanidine
CID 111763431
2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782446

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide (CID 111763038) is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide is CCCCCCC(C)N/C(=N\C)NCCc1c(C)noc1C.I.
What is the InChIKey of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide?
The InChIKey is YKRCMZVQMMPGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O.HI/c1-6-7-8-9-10-13(2)20-17(18-5)19-12-11-16-14(3)21-22-15(16)4;/h13H,6-12H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide?
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide has a molecular weight of 436.38 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111763038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).