1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H28IN3O3S — CID 111603754

IUPAC1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)NCc1oc2ccccc2c1C.I
InChIInChI=1S/C22H27N3O3S.HI/c1-4-23-22(24-13-17-9-11-18(12-10-17)15-29(3,26)27)25-14-21-16(2)19-7-5-6-8-20(19)28-21;/h5-12H,4,13-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyJXQHXSSOOJUMBJ-UHFFFAOYSA-N
MW541.46 g/mol
LogP4.16
Rot. Bonds7

About 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111603754) has the molecular formula C22H28IN3O3S and a molecular weight of 541.46 g/mol. Its IUPAC name is 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111603754
Molecular FormulaC22H28IN3O3S
Molecular Weight541.46 g/mol
Exact Mass541.09
IUPAC Name1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)NCc1oc2ccccc2c1C.I
InChIInChI=1S/C22H27N3O3S.HI/c1-4-23-22(24-13-17-9-11-18(12-10-17)15-29(3,26)27)25-14-21-16(2)19-7-5-6-8-20(19)28-21;/h5-12H,4,13-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyJXQHXSSOOJUMBJ-UHFFFAOYSA-N
XLogP4.16
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.46
LogP ≤ 54.16
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111603891
N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111603210
N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111603211
N-[3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111603371
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111603667
N-ethyl-2-[3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111603817
2-(dimethylamino)-N-[3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111603182
2-[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111603099
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258045
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111900223
N-[4-[2-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111603446
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111602536

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111603754) is 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)NCc1oc2ccccc2c1C.I.
What is the InChIKey of 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is JXQHXSSOOJUMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S.HI/c1-4-23-22(24-13-17-9-11-18(12-10-17)15-29(3,26)27)25-14-21-16(2)19-7-5-6-8-20(19)28-21;/h5-12H,4,13-15H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 541.46 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111603754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).