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

C17H27N3O3 — CID 111034251

IUPAC2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCCOc1cc2c(cc1C/N=C(\N)NC(C)COC)OC(C)C2
InChIInChI=1S/C17H27N3O3/c1-5-22-15-7-13-6-12(3)23-16(13)8-14(15)9-19-17(18)20-11(2)10-21-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H3,18,19,20)
InChIKeyIICMGAFJYNDLDN-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.85
Rot. Bonds7

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

2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine (PubChem CID 111034251) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine
PubChem CID111034251
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCCOc1cc2c(cc1C/N=C(\N)NC(C)COC)OC(C)C2
InChIInChI=1S/C17H27N3O3/c1-5-22-15-7-13-6-12(3)23-16(13)8-14(15)9-19-17(18)20-11(2)10-21-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H3,18,19,20)
InChIKeyIICMGAFJYNDLDN-UHFFFAOYSA-N
XLogP1.85
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.85
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-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine;hydroiodide
CID 110884474
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111034242
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111034216
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111034223
2-[(2-ethoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111044339
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111839498
1,1-diethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine
CID 75513863
(2S)-2-amino-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propanamide
CID 119272698
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111789596
[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylazanium
CID 7129379
(2S)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol
CID 79237248
2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545965

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine (CID 111034251) is 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine is CCOc1cc2c(cc1C/N=C(\N)NC(C)COC)OC(C)C2.
What is the InChIKey of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine?
The InChIKey is IICMGAFJYNDLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-5-22-15-7-13-6-12(3)23-16(13)8-14(15)9-19-17(18)20-11(2)10-21-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H3,18,19,20).
What are the key properties of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine?
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine has a molecular weight of 321.42 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111034251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).