1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine

C23H38N4O2 — CID 111786535

IUPAC1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
SMILESCCOc1cc2c(cc1CN/C(=N/C)NCCC1CCN(CC)CC1)OC(C)C2
InChIInChI=1S/C23H38N4O2/c1-5-27-11-8-18(9-12-27)7-10-25-23(24-4)26-16-20-15-22-19(13-17(3)29-22)14-21(20)28-6-2/h14-15,17-18H,5-13,16H2,1-4H3,(H2,24,25,26)
InChIKeyTYKDEYZVMFCYQY-UHFFFAOYSA-N
MW402.58 g/mol
LogP3.20
Rot. Bonds8

About 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine

1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine (PubChem CID 111786535) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
PubChem CID111786535
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Name1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
SMILESCCOc1cc2c(cc1CN/C(=N/C)NCCC1CCN(CC)CC1)OC(C)C2
InChIInChI=1S/C23H38N4O2/c1-5-27-11-8-18(9-12-27)7-10-25-23(24-4)26-16-20-15-22-19(13-17(3)29-22)14-21(20)28-6-2/h14-15,17-18H,5-13,16H2,1-4H3,(H2,24,25,26)
InChIKeyTYKDEYZVMFCYQY-UHFFFAOYSA-N
XLogP3.20
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 53.20
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

1-[3-(dimethylamino)propyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111381338
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111382145
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-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262855
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-(2-methylpropyl)guanidine;hydroiodide
CID 111179456
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642358
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
N-cyclopropyl-4-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide
CID 111381235
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-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine
CID 111381886

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine (CID 111786535) is 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine is CCOc1cc2c(cc1CN/C(=N/C)NCCC1CCN(CC)CC1)OC(C)C2.
What is the InChIKey of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine?
The InChIKey is TYKDEYZVMFCYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-5-27-11-8-18(9-12-27)7-10-25-23(24-4)26-16-20-15-22-19(13-17(3)29-22)14-21(20)28-6-2/h14-15,17-18H,5-13,16H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine?
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine has a molecular weight of 402.58 g/mol, XLogP of 3.20, 8 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-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111786535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).