3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

C16H29IN4O — CID 109497405

IUPAC3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCC(C)c1c(C)noc1C.I
InChIInChI=1S/C16H28N4O.HI/c1-7-8-9-10-20(6)16(17-5)18-11-12(2)15-13(3)19-21-14(15)4;/h7,12H,1,8-11H2,2-6H3,(H,17,18);1H
InChIKeyQXQIOBGADXHFEF-UHFFFAOYSA-N
MW420.34 g/mol
LogP3.49
Rot. Bonds7

About 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109497405) has the molecular formula C16H29IN4O and a molecular weight of 420.34 g/mol. Its IUPAC name is 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109497405
Molecular FormulaC16H29IN4O
Molecular Weight420.34 g/mol
Exact Mass420.14
IUPAC Name3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCC(C)c1c(C)noc1C.I
InChIInChI=1S/C16H28N4O.HI/c1-7-8-9-10-20(6)16(17-5)18-11-12(2)15-13(3)19-21-14(15)4;/h7,12H,1,8-11H2,2-6H3,(H,17,18);1H
InChIKeyQXQIOBGADXHFEF-UHFFFAOYSA-N
XLogP3.49
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (CID 109497405) is 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCC(C)c1c(C)noc1C.I.
What is the InChIKey of 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is QXQIOBGADXHFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O.HI/c1-7-8-9-10-20(6)16(17-5)18-11-12(2)15-13(3)19-21-14(15)4;/h7,12H,1,8-11H2,2-6H3,(H,17,18);1H.
What are the key properties of 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 420.34 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109497405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).