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

C21H30N4O2S — CID 111832949

IUPAC2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NCc1csc(CC)n1
InChIInChI=1S/C21H30N4O2S/c1-5-20-25-17(13-28-20)12-24-21(22-6-2)23-11-16-10-19-15(8-14(4)27-19)9-18(16)26-7-3/h9-10,13-14H,5-8,11-12H2,1-4H3,(H2,22,23,24)
InChIKeyVVNSXIKHJPKHDK-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.68
Rot. Bonds8

About 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

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 (PubChem CID 111832949) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID111832949
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NCc1csc(CC)n1
InChIInChI=1S/C21H30N4O2S/c1-5-20-25-17(13-28-20)12-24-21(22-6-2)23-11-16-10-19-15(8-14(4)27-19)9-18(16)26-7-3/h9-10,13-14H,5-8,11-12H2,1-4H3,(H2,22,23,24)
InChIKeyVVNSXIKHJPKHDK-UHFFFAOYSA-N
XLogP3.68
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.68
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-(1,2-oxazol-3-ylmethyl)guanidine
CID 111965133
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-(3-methoxypropyl)guanidine;hydroiodide
CID 110973868
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-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111381848
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
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111839498
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111786540
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-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NCc1csc(CC)n1.
What is the InChIKey of 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?
The InChIKey is VVNSXIKHJPKHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-5-20-25-17(13-28-20)12-24-21(22-6-2)23-11-16-10-19-15(8-14(4)27-19)9-18(16)26-7-3/h9-10,13-14H,5-8,11-12H2,1-4H3,(H2,22,23,24).
What are the key properties of 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?
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 has a molecular weight of 402.56 g/mol, XLogP of 3.68, 8 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-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111832949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).