1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine

C22H33N3O3S — CID 111519079

IUPAC1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(SC)CCOCC1)NC(C)c1cc2cccc(OCC)c2o1
InChIInChI=1S/C22H33N3O3S/c1-5-23-21(24-15-22(29-4)10-12-26-13-11-22)25-16(3)19-14-17-8-7-9-18(27-6-2)20(17)28-19/h7-9,14,16H,5-6,10-13,15H2,1-4H3,(H2,23,24,25)
InChIKeyCIXFHBKMULHFHB-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.36
Rot. Bonds8

About 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine

1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine (PubChem CID 111519079) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
PubChem CID111519079
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(SC)CCOCC1)NC(C)c1cc2cccc(OCC)c2o1
InChIInChI=1S/C22H33N3O3S/c1-5-23-21(24-15-22(29-4)10-12-26-13-11-22)25-16(3)19-14-17-8-7-9-18(27-6-2)20(17)28-19/h7-9,14,16H,5-6,10-13,15H2,1-4H3,(H2,23,24,25)
InChIKeyCIXFHBKMULHFHB-UHFFFAOYSA-N
XLogP4.36
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111519088
1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515780
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111515126
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111378196
1-[2-(2-butoxyethoxy)ethyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methylguanidine
CID 111499765
1-amino-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]cyclohexane-1-carboxamide
CID 119273327
1-[1-(7-ethoxy-1-benzofuran-2-yl)ethylamino]ethanol
CID 175788600
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]piperidine-4-carboxamide
CID 119273307
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-4-methoxybenzamide
CID 60607084
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]adamantane-1-carboxamide
CID 55396253
1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea
CID 55589999
4-amino-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]pentanamide
CID 120559371

Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine (CID 111519079) is 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine is CCN/C(=N\CC1(SC)CCOCC1)NC(C)c1cc2cccc(OCC)c2o1.
What is the InChIKey of 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The InChIKey is CIXFHBKMULHFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-5-23-21(24-15-22(29-4)10-12-26-13-11-22)25-16(3)19-14-17-8-7-9-18(27-6-2)20(17)28-19/h7-9,14,16H,5-6,10-13,15H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine has a molecular weight of 419.59 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111519079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).