2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide

C21H28IN5O — CID 111603014

IUPAC2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1N(C)C)NCc1oc2ccccc2c1C.I
InChIInChI=1S/C21H27N5O.HI/c1-5-22-21(24-13-16-9-8-12-23-20(16)26(3)4)25-14-19-15(2)17-10-6-7-11-18(17)27-19;/h6-12H,5,13-14H2,1-4H3,(H2,22,24,25);1H
InChIKeyZUTHPWZFDFGSAC-UHFFFAOYSA-N
MW493.39 g/mol
LogP4.08
Rot. Bonds6

About 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide

2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111603014) has the molecular formula C21H28IN5O and a molecular weight of 493.39 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
PubChem CID111603014
Molecular FormulaC21H28IN5O
Molecular Weight493.39 g/mol
Exact Mass493.13
IUPAC Name2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1N(C)C)NCc1oc2ccccc2c1C.I
InChIInChI=1S/C21H27N5O.HI/c1-5-22-21(24-13-16-9-8-12-23-20(16)26(3)4)25-14-19-15(2)17-10-6-7-11-18(17)27-19;/h6-12H,5,13-14H2,1-4H3,(H2,22,24,25);1H
InChIKeyZUTHPWZFDFGSAC-UHFFFAOYSA-N
XLogP4.08
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 54.08
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

2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109429417
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552643
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111602489
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552644
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111621923
1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111603754
1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968359
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603439
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948137
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111676886
N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111603210
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111606211

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide (CID 111603014) is 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1N(C)C)NCc1oc2ccccc2c1C.I.
What is the InChIKey of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZUTHPWZFDFGSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.HI/c1-5-22-21(24-13-16-9-8-12-23-20(16)26(3)4)25-14-19-15(2)17-10-6-7-11-18(17)27-19;/h6-12H,5,13-14H2,1-4H3,(H2,22,24,25);1H.
What are the key properties of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 493.39 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111603014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).