1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C15H29IN4O2 — CID 111787110

IUPAC1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCc1cc(CN/C(=N/C)NCCCOCC(C)C)on1.I
InChIInChI=1S/C15H28N4O2.HI/c1-5-13-9-14(21-19-13)10-18-15(16-4)17-7-6-8-20-11-12(2)3;/h9,12H,5-8,10-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyNPQWHCXVBUQONY-UHFFFAOYSA-N
MW424.33 g/mol
LogP2.58
Rot. Bonds9

About 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111787110) has the molecular formula C15H29IN4O2 and a molecular weight of 424.33 g/mol. Its IUPAC name is 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111787110
Molecular FormulaC15H29IN4O2
Molecular Weight424.33 g/mol
Exact Mass424.13
IUPAC Name1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCc1cc(CN/C(=N/C)NCCCOCC(C)C)on1.I
InChIInChI=1S/C15H28N4O2.HI/c1-5-13-9-14(21-19-13)10-18-15(16-4)17-7-6-8-20-11-12(2)3;/h9,12H,5-8,10-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyNPQWHCXVBUQONY-UHFFFAOYSA-N
XLogP2.58
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-cyclohexyloxypropyl)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine
CID 111786991
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine
CID 111783225
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111518954
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111586038
1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111782437
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401320
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine
CID 111225563
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676175
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401906
1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111161882
2-methyl-1-[3-(2-phenylethoxy)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587294
2-methyl-1-pentyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587256

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111787110) is 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is CCc1cc(CN/C(=N/C)NCCCOCC(C)C)on1.I.
What is the InChIKey of 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is NPQWHCXVBUQONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2.HI/c1-5-13-9-14(21-19-13)10-18-15(16-4)17-7-6-8-20-11-12(2)3;/h9,12H,5-8,10-11H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 424.33 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111787110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).