2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine

C24H41N5O2 — CID 111381249

IUPAC2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NCC(C)N1CCN(CC)CC1
InChIInChI=1S/C24H41N5O2/c1-6-25-24(26-16-18(4)29-11-9-28(7-2)10-12-29)27-17-21-15-23-20(13-19(5)31-23)14-22(21)30-8-3/h14-15,18-19H,6-13,16-17H2,1-5H3,(H2,25,26,27)
InChIKeyGFAPWSOLJZCPOC-UHFFFAOYSA-N
MW431.63 g/mol
LogP2.49
Rot. Bonds9

About 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine

2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine (PubChem CID 111381249) has the molecular formula C24H41N5O2 and a molecular weight of 431.63 g/mol. Its IUPAC name is 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine
PubChem CID111381249
Molecular FormulaC24H41N5O2
Molecular Weight431.63 g/mol
Exact Mass431.33
IUPAC Name2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NCC(C)N1CCN(CC)CC1
InChIInChI=1S/C24H41N5O2/c1-6-25-24(26-16-18(4)29-11-9-28(7-2)10-12-29)27-17-21-15-23-20(13-19(5)31-23)14-22(21)30-8-3/h14-15,18-19H,6-13,16-17H2,1-5H3,(H2,25,26,27)
InChIKeyGFAPWSOLJZCPOC-UHFFFAOYSA-N
XLogP2.49
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 52.49
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-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111789596
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-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657566
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-[(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
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
ethyl 4-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327178

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-(4-ethylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine (CID 111381249) is 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NCC(C)N1CCN(CC)CC1.
What is the InChIKey of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine?
The InChIKey is GFAPWSOLJZCPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O2/c1-6-25-24(26-16-18(4)29-11-9-28(7-2)10-12-29)27-17-21-15-23-20(13-19(5)31-23)14-22(21)30-8-3/h14-15,18-19H,6-13,16-17H2,1-5H3,(H2,25,26,27).
What are the key properties of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine?
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine has a molecular weight of 431.63 g/mol, XLogP of 2.49, 9 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-(4-ethylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111381249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).