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

C21H25N3O3 — CID 111818054

IUPAC2-[2-(1-benzofuran-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CCc2cc3ccccc3o2)cc1OC
InChIInChI=1S/C21H25N3O3/c1-25-19-8-7-15(13-20(19)26-2)9-11-23-21(22)24-12-10-17-14-16-5-3-4-6-18(16)27-17/h3-8,13-14H,9-12H2,1-2H3,(H3,22,23,24)
InChIKeyVMSGAPDRMTTWPD-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.14
Rot. Bonds8

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

2-[2-(1-benzofuran-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine (PubChem CID 111818054) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
PubChem CID111818054
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-[2-(1-benzofuran-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CCc2cc3ccccc3o2)cc1OC
InChIInChI=1S/C21H25N3O3/c1-25-19-8-7-15(13-20(19)26-2)9-11-23-21(22)24-12-10-17-14-16-5-3-4-6-18(16)27-17/h3-8,13-14H,9-12H2,1-2H3,(H3,22,23,24)
InChIKeyVMSGAPDRMTTWPD-UHFFFAOYSA-N
XLogP3.14
TPSA82.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.14
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

1-[2-(1-benzofuran-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111818100
2-[2-(1-benzofuran-2-yl)ethyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111818113
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787
1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111213730
2-[2-(2-chlorophenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111044372
1-[2-(1-benzofuran-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111818046
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
2-[2-(2,6-difluorophenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111060703
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111036916
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111096788
2-[2-(1-benzofuran-2-yl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111818050
2-[2-(1-benzofuran-2-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111818103

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine (CID 111818054) is 2-[2-(1-benzofuran-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine is COc1ccc(CCN/C(N)=N/CCc2cc3ccccc3o2)cc1OC.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The InChIKey is VMSGAPDRMTTWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-25-19-8-7-15(13-20(19)26-2)9-11-23-21(22)24-12-10-17-14-16-5-3-4-6-18(16)27-17/h3-8,13-14H,9-12H2,1-2H3,(H3,22,23,24).
What are the key properties of 2-[2-(1-benzofuran-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
2-[2-(1-benzofuran-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine has a molecular weight of 367.45 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111818054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).