2-[3-(oxolan-3-ylmethoxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine

C15H25N3O2S — CID 111818568

IUPAC2-[3-(oxolan-3-ylmethoxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\CCCOCC1CCOC1)NCCc1cccs1
InChIInChI=1S/C15H25N3O2S/c16-15(18-7-4-14-3-1-10-21-14)17-6-2-8-19-11-13-5-9-20-12-13/h1,3,10,13H,2,4-9,11-12H2,(H3,16,17,18)
InChIKeyKHYUSECKXSDSHZ-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.64
Rot. Bonds9

About 2-[3-(oxolan-3-ylmethoxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine

2-[3-(oxolan-3-ylmethoxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111818568) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-[3-(oxolan-3-ylmethoxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[3-(oxolan-3-ylmethoxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID111818568
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name2-[3-(oxolan-3-ylmethoxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\CCCOCC1CCOC1)NCCc1cccs1
InChIInChI=1S/C15H25N3O2S/c16-15(18-7-4-14-3-1-10-21-14)17-6-2-8-19-11-13-5-9-20-12-13/h1,3,10,13H,2,4-9,11-12H2,(H3,16,17,18)
InChIKeyKHYUSECKXSDSHZ-UHFFFAOYSA-N
XLogP1.64
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.64
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-[3-(oxan-4-yloxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111819463
2-(3-cyclopentyloxypropyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 111089993
2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 119119725
2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119119724
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111644435
N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]cyclobutanecarboxamide
CID 111752382
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
1-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111818603
2-(3-phenylpropyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111024901
2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111057350
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine
CID 111647724

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxolan-3-ylmethoxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[3-(oxolan-3-ylmethoxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine (CID 111818568) is 2-[3-(oxolan-3-ylmethoxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[3-(oxolan-3-ylmethoxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[3-(oxolan-3-ylmethoxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine is N/C(=N\CCCOCC1CCOC1)NCCc1cccs1.
What is the InChIKey of 2-[3-(oxolan-3-ylmethoxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is KHYUSECKXSDSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c16-15(18-7-4-14-3-1-10-21-14)17-6-2-8-19-11-13-5-9-20-12-13/h1,3,10,13H,2,4-9,11-12H2,(H3,16,17,18).
What are the key properties of 2-[3-(oxolan-3-ylmethoxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine?
2-[3-(oxolan-3-ylmethoxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 311.45 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxolan-3-ylmethoxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111818568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).