1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine

C18H31N3O3S — CID 111519143

IUPAC1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(SC)CCOCC1)NCCCOCc1ccco1
InChIInChI=1S/C18H31N3O3S/c1-3-19-17(21-15-18(25-2)7-12-22-13-8-18)20-9-5-10-23-14-16-6-4-11-24-16/h4,6,11H,3,5,7-10,12-15H2,1-2H3,(H2,19,20,21)
InChIKeyFNKBLEQHXQTQAN-UHFFFAOYSA-N
MW369.53 g/mol
LogP2.65
Rot. Bonds10

About 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine

1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine (PubChem CID 111519143) has the molecular formula C18H31N3O3S and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
PubChem CID111519143
Molecular FormulaC18H31N3O3S
Molecular Weight369.53 g/mol
Exact Mass369.21
IUPAC Name1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(SC)CCOCC1)NCCCOCc1ccco1
InChIInChI=1S/C18H31N3O3S/c1-3-19-17(21-15-18(25-2)7-12-22-13-8-18)20-9-5-10-23-14-16-6-4-11-24-16/h4,6,11H,3,5,7-10,12-15H2,1-2H3,(H2,19,20,21)
InChIKeyFNKBLEQHXQTQAN-UHFFFAOYSA-N
XLogP2.65
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-hydroxyoxan-4-yl)methyl]guanidine
CID 111399905
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111399863
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111399655
1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111966478
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938717
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647240
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111128283
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-hydroxyphenyl)methyl]guanidine
CID 111399519
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111399056
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111399297
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515153
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111399639

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine (CID 111519143) is 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine is CCN/C(=N\CC1(SC)CCOCC1)NCCCOCc1ccco1.
What is the InChIKey of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The InChIKey is FNKBLEQHXQTQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3S/c1-3-19-17(21-15-18(25-2)7-12-22-13-8-18)20-9-5-10-23-14-16-6-4-11-24-16/h4,6,11H,3,5,7-10,12-15H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine has a molecular weight of 369.53 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111519143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).