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

C16H31IN4O — CID 111782437

IUPAC1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N\C)NCc1cc(CC)no1.I
InChIInChI=1S/C16H30N4O.HI/c1-5-7-8-9-10-13(3)19-16(17-4)18-12-15-11-14(6-2)20-21-15;/h11,13H,5-10,12H2,1-4H3,(H2,17,18,19);1H
InChIKeyCKSPWLATEIBMPR-UHFFFAOYSA-N
MW422.36 g/mol
LogP3.88
Rot. Bonds9

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

1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide (PubChem CID 111782437) has the molecular formula C16H31IN4O and a molecular weight of 422.36 g/mol. Its IUPAC name is 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
PubChem CID111782437
Molecular FormulaC16H31IN4O
Molecular Weight422.36 g/mol
Exact Mass422.15
IUPAC Name1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N\C)NCc1cc(CC)no1.I
InChIInChI=1S/C16H30N4O.HI/c1-5-7-8-9-10-13(3)19-16(17-4)18-12-15-11-14(6-2)20-21-15;/h11,13H,5-10,12H2,1-4H3,(H2,17,18,19);1H
InChIKeyCKSPWLATEIBMPR-UHFFFAOYSA-N
XLogP3.88
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.88
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

N-[(3-ethyl-1,2-oxazol-5-yl)methyl]heptan-2-amine
CID 115723271
1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine
CID 111212393
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-octan-2-ylguanidine
CID 111793775
2-methyl-1-pentyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587256
1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111787110
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine
CID 111783225
1-butan-2-yl-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 119115431
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195349
2-methyl-1-octan-2-yl-3-(pyridin-2-ylmethyl)guanidine
CID 111212533
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-octan-2-ylguanidine
CID 111793765
1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195191
2-methyl-1-octan-2-yl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111212335

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide (CID 111782437) is 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide is CCCCCCC(C)N/C(=N\C)NCc1cc(CC)no1.I.
What is the InChIKey of 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide?
The InChIKey is CKSPWLATEIBMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O.HI/c1-5-7-8-9-10-13(3)19-16(17-4)18-12-15-11-14(6-2)20-21-15;/h11,13H,5-10,12H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide?
1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide has a molecular weight of 422.36 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111782437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).