3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine

C18H25N3O2S — CID 109386983

IUPAC3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine
SMILESCN(CC1CCOC1)/C(=N/Cc1cccs1)NCCc1ccco1
InChIInChI=1S/C18H25N3O2S/c1-21(13-15-7-10-22-14-15)18(20-12-17-5-3-11-24-17)19-8-6-16-4-2-9-23-16/h2-5,9,11,15H,6-8,10,12-14H2,1H3,(H,19,20)
InChIKeyNATDQPSDQCIJAD-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.00
Rot. Bonds7

About 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine

3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 109386983) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine
PubChem CID109386983
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine
SMILESCN(CC1CCOC1)/C(=N/Cc1cccs1)NCCc1ccco1
InChIInChI=1S/C18H25N3O2S/c1-21(13-15-7-10-22-14-15)18(20-12-17-5-3-11-24-17)19-8-6-16-4-2-9-23-16/h2-5,9,11,15H,6-8,10,12-14H2,1H3,(H,19,20)
InChIKeyNATDQPSDQCIJAD-UHFFFAOYSA-N
XLogP3.00
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 110058074
3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide
CID 109383690
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109385768
3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109385784
2-[[[2-(furan-2-yl)ethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110061189
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-pent-4-enylguanidine
CID 110057708
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109385772
3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(1-methylpyrrol-2-yl)methyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110059768
3-(furan-2-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)urea
CID 91905754
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 109385084
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110958702
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111316120

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine (CID 109386983) is 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine is CN(CC1CCOC1)/C(=N/Cc1cccs1)NCCc1ccco1.
What is the InChIKey of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is NATDQPSDQCIJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-21(13-15-7-10-22-14-15)18(20-12-17-5-3-11-24-17)19-8-6-16-4-2-9-23-16/h2-5,9,11,15H,6-8,10,12-14H2,1H3,(H,19,20).
What are the key properties of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine?
3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 347.48 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 109386983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).