2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-prop-2-enylguanidine

C13H25N3O2 — CID 111667444

IUPAC2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCCOC1CCOCC1
InChIInChI=1S/C13H25N3O2/c1-3-7-15-13(14-2)16-8-4-9-18-12-5-10-17-11-6-12/h3,12H,1,4-11H2,2H3,(H2,14,15,16)
InChIKeyQJMJEMFEASDOTE-UHFFFAOYSA-N
MW255.36 g/mol
LogP0.92
Rot. Bonds7

About 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-prop-2-enylguanidine

2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-prop-2-enylguanidine (PubChem CID 111667444) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-prop-2-enylguanidine
PubChem CID111667444
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCCOC1CCOCC1
InChIInChI=1S/C13H25N3O2/c1-3-7-15-13(14-2)16-8-4-9-18-12-5-10-17-11-6-12/h3,12H,1,4-11H2,2H3,(H2,14,15,16)
InChIKeyQJMJEMFEASDOTE-UHFFFAOYSA-N
XLogP0.92
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.92
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667745
1-cyclopentyl-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111771266
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667466
2-methyl-1-[(4-methylphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667350
N,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 110046059
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 109470983
1-(3,3-diphenylpropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667718
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667249
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667612
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667418
2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111667498
N'-methyl-N-[3-(oxan-4-yloxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442809

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-prop-2-enylguanidine?
The IUPAC name of 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-prop-2-enylguanidine (CID 111667444) is 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-prop-2-enylguanidine?
The canonical SMILES for 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCCCOC1CCOCC1.
What is the InChIKey of 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-prop-2-enylguanidine?
The InChIKey is QJMJEMFEASDOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-3-7-15-13(14-2)16-8-4-9-18-12-5-10-17-11-6-12/h3,12H,1,4-11H2,2H3,(H2,14,15,16).
What are the key properties of 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-prop-2-enylguanidine?
2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-prop-2-enylguanidine has a molecular weight of 255.36 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 111667444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).