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

C20H23N3O3 — CID 111818100

IUPAC1-[2-(1-benzofuran-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCCc2cc3ccccc3o2)cc1OC
InChIInChI=1S/C20H23N3O3/c1-24-18-8-7-14(11-19(18)25-2)13-23-20(21)22-10-9-16-12-15-5-3-4-6-17(15)26-16/h3-8,11-12H,9-10,13H2,1-2H3,(H3,21,22,23)
InChIKeyIQVKDUSTTTVROF-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.10
Rot. Bonds7

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

1-[2-(1-benzofuran-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine (PubChem CID 111818100) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[2-(1-benzofuran-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(1-benzofuran-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
PubChem CID111818100
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name1-[2-(1-benzofuran-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCCc2cc3ccccc3o2)cc1OC
InChIInChI=1S/C20H23N3O3/c1-24-18-8-7-14(11-19(18)25-2)13-23-20(21)22-10-9-16-12-15-5-3-4-6-17(15)26-16/h3-8,11-12H,9-10,13H2,1-2H3,(H3,21,22,23)
InChIKeyIQVKDUSTTTVROF-UHFFFAOYSA-N
XLogP3.10
TPSA82.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.10
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'}

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Related Compounds

2-[2-(1-benzofuran-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111818054
1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111213730
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111814247
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053926
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111042024
2-[2-(1-benzofuran-2-yl)ethyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111818113
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064448
1-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111024794
2-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111022763
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111025556
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026699

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzofuran-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(1-benzofuran-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine (CID 111818100) is 1-[2-(1-benzofuran-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(1-benzofuran-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(1-benzofuran-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine is COc1ccc(C/N=C(\N)NCCc2cc3ccccc3o2)cc1OC.
What is the InChIKey of 1-[2-(1-benzofuran-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The InChIKey is IQVKDUSTTTVROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-24-18-8-7-14(11-19(18)25-2)13-23-20(21)22-10-9-16-12-15-5-3-4-6-17(15)26-16/h3-8,11-12H,9-10,13H2,1-2H3,(H3,21,22,23).
What are the key properties of 1-[2-(1-benzofuran-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
1-[2-(1-benzofuran-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine has a molecular weight of 353.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzofuran-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111818100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).