2-(1-benzofuran-2-ylmethyl)-1-(4-ethylphenyl)guanidine

C18H19N3O — CID 111071368

IUPAC2-(1-benzofuran-2-ylmethyl)-1-(4-ethylphenyl)guanidine
SMILESCCc1ccc(N/C(N)=N/Cc2cc3ccccc3o2)cc1
InChIInChI=1S/C18H19N3O/c1-2-13-7-9-15(10-8-13)21-18(19)20-12-16-11-14-5-3-4-6-17(14)22-16/h3-11H,2,12H2,1H3,(H3,19,20,21)
InChIKeyISBBPNUYOVUPSO-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.92
Rot. Bonds4

About 2-(1-benzofuran-2-ylmethyl)-1-(4-ethylphenyl)guanidine

2-(1-benzofuran-2-ylmethyl)-1-(4-ethylphenyl)guanidine (PubChem CID 111071368) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-(1-benzofuran-2-ylmethyl)-1-(4-ethylphenyl)guanidine.

Molecular Properties

Compound Name2-(1-benzofuran-2-ylmethyl)-1-(4-ethylphenyl)guanidine
PubChem CID111071368
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name2-(1-benzofuran-2-ylmethyl)-1-(4-ethylphenyl)guanidine
SMILESCCc1ccc(N/C(N)=N/Cc2cc3ccccc3o2)cc1
InChIInChI=1S/C18H19N3O/c1-2-13-7-9-15(10-8-13)21-18(19)20-12-16-11-14-5-3-4-6-17(14)22-16/h3-11H,2,12H2,1H3,(H3,19,20,21)
InChIKeyISBBPNUYOVUPSO-UHFFFAOYSA-N
XLogP3.92
TPSA63.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-ylmethyl)-1-(4-ethylphenyl)guanidine?
The IUPAC name of 2-(1-benzofuran-2-ylmethyl)-1-(4-ethylphenyl)guanidine (CID 111071368) is 2-(1-benzofuran-2-ylmethyl)-1-(4-ethylphenyl)guanidine.
What is the SMILES notation for 2-(1-benzofuran-2-ylmethyl)-1-(4-ethylphenyl)guanidine?
The canonical SMILES for 2-(1-benzofuran-2-ylmethyl)-1-(4-ethylphenyl)guanidine is CCc1ccc(N/C(N)=N/Cc2cc3ccccc3o2)cc1.
What is the InChIKey of 2-(1-benzofuran-2-ylmethyl)-1-(4-ethylphenyl)guanidine?
The InChIKey is ISBBPNUYOVUPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-2-13-7-9-15(10-8-13)21-18(19)20-12-16-11-14-5-3-4-6-17(14)22-16/h3-11H,2,12H2,1H3,(H3,19,20,21).
What are the key properties of 2-(1-benzofuran-2-ylmethyl)-1-(4-ethylphenyl)guanidine?
2-(1-benzofuran-2-ylmethyl)-1-(4-ethylphenyl)guanidine has a molecular weight of 293.37 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-ylmethyl)-1-(4-ethylphenyl)guanidine is sourced from PubChem (CID 111071368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).