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

C19H27N3O2S — CID 110058074

IUPAC3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
SMILESCN(CCc1cccs1)/C(=N/CC1CCOC1)NCCc1ccco1
InChIInChI=1S/C19H27N3O2S/c1-22(10-7-18-5-3-13-25-18)19(21-14-16-8-12-23-15-16)20-9-6-17-4-2-11-24-17/h2-5,11,13,16H,6-10,12,14-15H2,1H3,(H,20,21)
InChIKeySHJHVUHFYMIMFJ-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.04
Rot. Bonds8

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

3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 110058074) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID110058074
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
SMILESCN(CCc1cccs1)/C(=N/CC1CCOC1)NCCc1ccco1
InChIInChI=1S/C19H27N3O2S/c1-22(10-7-18-5-3-13-25-18)19(21-14-16-8-12-23-15-16)20-9-6-17-4-2-11-24-17/h2-5,11,13,16H,6-10,12,14-15H2,1H3,(H,20,21)
InChIKeySHJHVUHFYMIMFJ-UHFFFAOYSA-N
XLogP3.04
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.04
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-1-(oxolan-3-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 109386983
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-pent-4-enylguanidine
CID 110057708
3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(1-methylpyrrol-2-yl)methyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110059768
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-propylguanidine;hydroiodide
CID 109383690
N-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-(oxolan-3-ylmethyl)azetidine-1-carboximidamide
CID 110057168
2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 110057557
1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110059800
1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-(oxolan-3-ylmethyl)guanidine
CID 111651732
2-[[[2-(furan-2-yl)ethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110061189
1-(5,5-dimethylhexan-2-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110057738
1-[2-(furan-2-yl)ethyl]-3-(4-methylsulfonylbutan-2-yl)-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 110059989

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine (CID 110058074) is 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine is CN(CCc1cccs1)/C(=N/CC1CCOC1)NCCc1ccco1.
What is the InChIKey of 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is SHJHVUHFYMIMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-22(10-7-18-5-3-13-25-18)19(21-14-16-8-12-23-15-16)20-9-6-17-4-2-11-24-17/h2-5,11,13,16H,6-10,12,14-15H2,1H3,(H,20,21).
What are the key properties of 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine?
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 361.51 g/mol, XLogP of 3.04, 8 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-2-(oxolan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 110058074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).