1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine

C21H34N4O2 — CID 111262855

IUPAC1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
SMILESCCOc1cc2c(cc1CN/C(=N/C)NCC1CCCN1CC)OC(C)C2
InChIInChI=1S/C21H34N4O2/c1-5-25-9-7-8-18(25)14-24-21(22-4)23-13-17-12-20-16(10-15(3)27-20)11-19(17)26-6-2/h11-12,15,18H,5-10,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyZHZBTNWZZHTNFI-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.56
Rot. Bonds7

About 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine

1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine (PubChem CID 111262855) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
PubChem CID111262855
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
SMILESCCOc1cc2c(cc1CN/C(=N/C)NCC1CCCN1CC)OC(C)C2
InChIInChI=1S/C21H34N4O2/c1-5-25-9-7-8-18(25)14-24-21(22-4)23-13-17-12-20-16(10-15(3)27-20)11-19(17)26-6-2/h11-12,15,18H,5-10,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyZHZBTNWZZHTNFI-UHFFFAOYSA-N
XLogP2.56
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.56
H-Bond Donors ≤ 52
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

2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842652
1-cyclopentyl-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine
CID 110990241
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111381329
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179456
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119114458
1-[3-(dimethylamino)propyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111381338
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111381889
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111381806
N-cyclohexyl-3-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111381892
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111786516
3-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111381854
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

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine (CID 111262855) is 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine is CCOc1cc2c(cc1CN/C(=N/C)NCC1CCCN1CC)OC(C)C2.
What is the InChIKey of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The InChIKey is ZHZBTNWZZHTNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-5-25-9-7-8-18(25)14-24-21(22-4)23-13-17-12-20-16(10-15(3)27-20)11-19(17)26-6-2/h11-12,15,18H,5-10,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine has a molecular weight of 374.53 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111262855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).