2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide

C20H26IN3O2 — CID 111034216

IUPAC2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCCOc1cc2c(cc1C/N=C(\N)Nc1ccc(C)cc1)OC(C)C2.I
InChIInChI=1S/C20H25N3O2.HI/c1-4-24-18-10-15-9-14(3)25-19(15)11-16(18)12-22-20(21)23-17-7-5-13(2)6-8-17;/h5-8,10-11,14H,4,9,12H2,1-3H3,(H3,21,22,23);1H
InChIKeyROKDUMJLSZRTCM-UHFFFAOYSA-N
MW467.35 g/mol
LogP4.26
Rot. Bonds5

About 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide

2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide (PubChem CID 111034216) has the molecular formula C20H26IN3O2 and a molecular weight of 467.35 g/mol. Its IUPAC name is 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
PubChem CID111034216
Molecular FormulaC20H26IN3O2
Molecular Weight467.35 g/mol
Exact Mass467.11
IUPAC Name2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCCOc1cc2c(cc1C/N=C(\N)Nc1ccc(C)cc1)OC(C)C2.I
InChIInChI=1S/C20H25N3O2.HI/c1-4-24-18-10-15-9-14(3)25-19(15)11-16(18)12-22-20(21)23-17-7-5-13(2)6-8-17;/h5-8,10-11,14H,4,9,12H2,1-3H3,(H3,21,22,23);1H
InChIKeyROKDUMJLSZRTCM-UHFFFAOYSA-N
XLogP4.26
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(1-methoxypropan-2-yl)guanidine
CID 111034251
1-[3-(dimethylamino)propyl]-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111381989
1,1-diethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine
CID 75513863
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
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(4-methylphenoxy)propanamide
CID 9399130
N-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfamoyl]phenyl]acetamide
CID 9189959
N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111034247
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111786540
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]aniline
CID 43189981

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide (CID 111034216) is 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide is CCOc1cc2c(cc1C/N=C(\N)Nc1ccc(C)cc1)OC(C)C2.I.
What is the InChIKey of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The InChIKey is ROKDUMJLSZRTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.HI/c1-4-24-18-10-15-9-14(3)25-19(15)11-16(18)12-22-20(21)23-17-7-5-13(2)6-8-17;/h5-8,10-11,14H,4,9,12H2,1-3H3,(H3,21,22,23);1H.
What are the key properties of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide has a molecular weight of 467.35 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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-(4-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111034216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).