1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine

C23H28N6O2 — CID 111381836

IUPAC1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCOc1cc2c(cc1CN/C(=N/C)NCc1nncn1-c1ccccc1)OC(C)C2
InChIInChI=1S/C23H28N6O2/c1-4-30-20-11-17-10-16(2)31-21(17)12-18(20)13-25-23(24-3)26-14-22-28-27-15-29(22)19-8-6-5-7-9-19/h5-9,11-12,15-16H,4,10,13-14H2,1-3H3,(H2,24,25,26)
InChIKeyZCUIWRNSHBWYNP-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.85
Rot. Bonds7

About 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111381836) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111381836
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCOc1cc2c(cc1CN/C(=N/C)NCc1nncn1-c1ccccc1)OC(C)C2
InChIInChI=1S/C23H28N6O2/c1-4-30-20-11-17-10-16(2)31-21(17)12-18(20)13-25-23(24-3)26-14-22-28-27-15-29(22)19-8-6-5-7-9-19/h5-9,11-12,15-16H,4,10,13-14H2,1-3H3,(H2,24,25,26)
InChIKeyZCUIWRNSHBWYNP-UHFFFAOYSA-N
XLogP2.85
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111381806
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194404
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-phenylimidazole-4-carboxamide
CID 18118388
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179456
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111518614
1-[2-(benzenesulfonyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111381274
1-cyclopentyl-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine
CID 110990241
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111381256
1-[3-(dimethylamino)propyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111381338
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111280742
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111381262
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111382137

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111381836) is 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is CCOc1cc2c(cc1CN/C(=N/C)NCc1nncn1-c1ccccc1)OC(C)C2.
What is the InChIKey of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is ZCUIWRNSHBWYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-4-30-20-11-17-10-16(2)31-21(17)12-18(20)13-25-23(24-3)26-14-22-28-27-15-29(22)19-8-6-5-7-9-19/h5-9,11-12,15-16H,4,10,13-14H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 420.52 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111381836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).