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

C19H26N4O3 — CID 111965133

IUPAC2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(1,2-oxazol-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NCc1ccon1
InChIInChI=1S/C19H26N4O3/c1-4-20-19(22-12-16-6-7-25-23-16)21-11-15-10-18-14(8-13(3)26-18)9-17(15)24-5-2/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H2,20,21,22)
InChIKeyYEZHZMHTUCFCEO-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.65
Rot. Bonds7

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

2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(1,2-oxazol-3-ylmethyl)guanidine (PubChem CID 111965133) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(1,2-oxazol-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(1,2-oxazol-3-ylmethyl)guanidine
PubChem CID111965133
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(1,2-oxazol-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NCc1ccon1
InChIInChI=1S/C19H26N4O3/c1-4-20-19(22-12-16-6-7-25-23-16)21-11-15-10-18-14(8-13(3)26-18)9-17(15)24-5-2/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H2,20,21,22)
InChIKeyYEZHZMHTUCFCEO-UHFFFAOYSA-N
XLogP2.65
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111832949
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937487
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111381834
1-[3-(dimethylamino)propyl]-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111381989
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111382046
N-[2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111381650
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110973868
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111381848
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111839498
2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide
CID 111381869
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418766
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111381474

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(1,2-oxazol-3-ylmethyl)guanidine?
The IUPAC name of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(1,2-oxazol-3-ylmethyl)guanidine (CID 111965133) is 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(1,2-oxazol-3-ylmethyl)guanidine.
What is the SMILES notation for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(1,2-oxazol-3-ylmethyl)guanidine?
The canonical SMILES for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(1,2-oxazol-3-ylmethyl)guanidine is CCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NCc1ccon1.
What is the InChIKey of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(1,2-oxazol-3-ylmethyl)guanidine?
The InChIKey is YEZHZMHTUCFCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-4-20-19(22-12-16-6-7-25-23-16)21-11-15-10-18-14(8-13(3)26-18)9-17(15)24-5-2/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(1,2-oxazol-3-ylmethyl)guanidine?
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(1,2-oxazol-3-ylmethyl)guanidine has a molecular weight of 358.44 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-ethyl-3-(1,2-oxazol-3-ylmethyl)guanidine is sourced from PubChem (CID 111965133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).