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

C22H28IN3O3 — CID 111602934

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)c(OC)c1)NCc1oc2ccccc2c1C.I
InChIInChI=1S/C22H27N3O3.HI/c1-15-17-7-5-6-8-18(17)28-21(15)14-25-22(23-2)24-12-11-16-9-10-19(26-3)20(13-16)27-4;/h5-10,13H,11-12,14H2,1-4H3,(H2,23,24,25);1H
InChIKeyOJZCLHLSROKKTF-UHFFFAOYSA-N
MW509.39 g/mol
LogP4.28
Rot. Bonds7

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111602934) has the molecular formula C22H28IN3O3 and a molecular weight of 509.39 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
PubChem CID111602934
Molecular FormulaC22H28IN3O3
Molecular Weight509.39 g/mol
Exact Mass509.12
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)c(OC)c1)NCc1oc2ccccc2c1C.I
InChIInChI=1S/C22H27N3O3.HI/c1-15-17-7-5-6-8-18(17)28-21(15)14-25-22(23-2)24-12-11-16-9-10-19(26-3)20(13-16)27-4;/h5-10,13H,11-12,14H2,1-4H3,(H2,23,24,25);1H
InChIKeyOJZCLHLSROKKTF-UHFFFAOYSA-N
XLogP4.28
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.39
LogP ≤ 54.28
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-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602935
1-[(3,4-dimethoxyphenyl)methyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111200331
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111814247
1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111213730
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-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111213382
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603811
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635275
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-(quinolin-4-ylmethyl)guanidine
CID 111968551
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111213979
4-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111602497

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide (CID 111602934) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(OC)c(OC)c1)NCc1oc2ccccc2c1C.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is OJZCLHLSROKKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.HI/c1-15-17-7-5-6-8-18(17)28-21(15)14-25-22(23-2)24-12-11-16-9-10-19(26-3)20(13-16)27-4;/h5-10,13H,11-12,14H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 509.39 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111602934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).