1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine

C21H24N6O — CID 111563428

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc2c(c1)CCO2)NCc1ccc(-n2ccnc2)nc1
InChIInChI=1S/C21H24N6O/c1-22-21(24-8-6-16-2-4-19-18(12-16)7-11-28-19)26-14-17-3-5-20(25-13-17)27-10-9-23-15-27/h2-5,9-10,12-13,15H,6-8,11,14H2,1H3,(H2,22,24,26)
InChIKeyZICLSZVVQRETQY-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.11
Rot. Bonds6

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine (PubChem CID 111563428) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
PubChem CID111563428
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc2c(c1)CCO2)NCc1ccc(-n2ccnc2)nc1
InChIInChI=1S/C21H24N6O/c1-22-21(24-8-6-16-2-4-19-18(12-16)7-11-28-19)26-14-17-3-5-20(25-13-17)27-10-9-23-15-27/h2-5,9-10,12-13,15H,6-8,11,14H2,1H3,(H2,22,24,26)
InChIKeyZICLSZVVQRETQY-UHFFFAOYSA-N
XLogP2.11
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.11
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-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111563913
1-[2-(3-chlorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111358263
1-[2-(4-fluorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111229870
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614705
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
CID 111247957
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111244562
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178140
1-(2-ethoxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111896198
1-[3-[di(propan-2-yl)amino]propyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111692329
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111563049
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111562226
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373235

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine (CID 111563428) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine is C/N=C(/NCCc1ccc2c(c1)CCO2)NCc1ccc(-n2ccnc2)nc1.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine?
The InChIKey is ZICLSZVVQRETQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-22-21(24-8-6-16-2-4-19-18(12-16)7-11-28-19)26-14-17-3-5-20(25-13-17)27-10-9-23-15-27/h2-5,9-10,12-13,15H,6-8,11,14H2,1H3,(H2,22,24,26).
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine has a molecular weight of 376.46 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111563428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).