N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide

C18H27N3O2 — CID 119114458

IUPACN-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESCCOc1cc2c(cc1CN/C(=N/C)N1CCCC1)OC(C)C2
InChIInChI=1S/C18H27N3O2/c1-4-22-16-10-14-9-13(2)23-17(14)11-15(16)12-20-18(19-3)21-7-5-6-8-21/h10-11,13H,4-9,12H2,1-3H3,(H,19,20)
InChIKeyRUKCBTGITLRJBI-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.58
Rot. Bonds4

About N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide

N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 119114458) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide
PubChem CID119114458
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC NameN-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESCCOc1cc2c(cc1CN/C(=N/C)N1CCCC1)OC(C)C2
InChIInChI=1S/C18H27N3O2/c1-4-22-16-10-14-9-13(2)23-17(14)11-15(16)12-20-18(19-3)21-7-5-6-8-21/h10-11,13H,4-9,12H2,1-3H3,(H,19,20)
InChIKeyRUKCBTGITLRJBI-UHFFFAOYSA-N
XLogP2.58
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

ethyl 1-[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156232
1-cyclopentyl-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine
CID 110990241
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934557
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-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262855
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]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 111786535
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
(2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646726
1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-propylthiourea
CID 9097608
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

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide (CID 119114458) is N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide is CCOc1cc2c(cc1CN/C(=N/C)N1CCCC1)OC(C)C2.
What is the InChIKey of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is RUKCBTGITLRJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-4-22-16-10-14-9-13(2)23-17(14)11-15(16)12-20-18(19-3)21-7-5-6-8-21/h10-11,13H,4-9,12H2,1-3H3,(H,19,20).
What are the key properties of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide?
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 317.43 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 119114458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).