1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C21H26IN3O3 — CID 111213730

IUPAC1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)c(OC)c1)NCc1cc2ccccc2o1.I
InChIInChI=1S/C21H25N3O3.HI/c1-22-21(24-14-17-13-16-6-4-5-7-18(16)27-17)23-11-10-15-8-9-19(25-2)20(12-15)26-3;/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23,24);1H
InChIKeyHDTWSZBVLQCGLS-UHFFFAOYSA-N
MW495.36 g/mol
LogP3.98
Rot. Bonds7

About 1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111213730) has the molecular formula C21H26IN3O3 and a molecular weight of 495.36 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111213730
Molecular FormulaC21H26IN3O3
Molecular Weight495.36 g/mol
Exact Mass495.10
IUPAC Name1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)c(OC)c1)NCc1cc2ccccc2o1.I
InChIInChI=1S/C21H25N3O3.HI/c1-22-21(24-14-17-13-16-6-4-5-7-18(16)27-17)23-11-10-15-8-9-19(25-2)20(12-15)26-3;/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23,24);1H
InChIKeyHDTWSZBVLQCGLS-UHFFFAOYSA-N
XLogP3.98
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 53.98
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

1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135129
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111213382
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635275
2-[2-(1-benzofuran-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111818054
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111213210
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111602934
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111213214
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602935
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171272
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111213390
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111499368
1-[2-(1-benzofuran-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111818100

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111213730) is 1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccc(OC)c(OC)c1)NCc1cc2ccccc2o1.I.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is HDTWSZBVLQCGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3.HI/c1-22-21(24-14-17-13-16-6-4-5-7-18(16)27-17)23-11-10-15-8-9-19(25-2)20(12-15)26-3;/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 495.36 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111213730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).