2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(1-thiophen-2-ylethyl)guanidine

C16H27N3O2S — CID 111667254

IUPAC2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(1-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCCCOC1CCOCC1)NC(C)c1cccs1
InChIInChI=1S/C16H27N3O2S/c1-13(15-5-3-12-22-15)19-16(17-2)18-8-4-9-21-14-6-10-20-11-7-14/h3,5,12-14H,4,6-11H2,1-2H3,(H2,17,18,19)
InChIKeyLHVJICUTORXGLH-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.56
Rot. Bonds7

About 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(1-thiophen-2-ylethyl)guanidine

2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(1-thiophen-2-ylethyl)guanidine (PubChem CID 111667254) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(1-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(1-thiophen-2-ylethyl)guanidine
PubChem CID111667254
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(1-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCCCOC1CCOCC1)NC(C)c1cccs1
InChIInChI=1S/C16H27N3O2S/c1-13(15-5-3-12-22-15)19-16(17-2)18-8-4-9-21-14-6-10-20-11-7-14/h3,5,12-14H,4,6-11H2,1-2H3,(H2,17,18,19)
InChIKeyLHVJICUTORXGLH-UHFFFAOYSA-N
XLogP2.56
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.56
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'}

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Related Compounds

2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111772745
1-(3,3-diphenylpropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667718
1-(3-cyclopentyloxypropyl)-2-methyl-3-(1-phenylethyl)guanidine
CID 110948758
1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667792
2-methyl-1-[(4-methylphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667350
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
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283598
1-cyclopentyl-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111771266
1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667745
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(1-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(1-thiophen-2-ylethyl)guanidine (CID 111667254) is 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(1-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(1-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(1-thiophen-2-ylethyl)guanidine is C/N=C(/NCCCOC1CCOCC1)NC(C)c1cccs1.
What is the InChIKey of 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(1-thiophen-2-ylethyl)guanidine?
The InChIKey is LHVJICUTORXGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-13(15-5-3-12-22-15)19-16(17-2)18-8-4-9-21-14-6-10-20-11-7-14/h3,5,12-14H,4,6-11H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(1-thiophen-2-ylethyl)guanidine?
2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(1-thiophen-2-ylethyl)guanidine has a molecular weight of 325.48 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(1-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111667254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).