2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine

C20H22FN3O2 — CID 111084781

IUPAC2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCc1c(C/N=C(\N)Nc2ccc(OC(C)C)cc2)oc2ccc(F)cc12
InChIInChI=1S/C20H22FN3O2/c1-12(2)25-16-7-5-15(6-8-16)24-20(22)23-11-19-13(3)17-10-14(21)4-9-18(17)26-19/h4-10,12H,11H2,1-3H3,(H3,22,23,24)
InChIKeyRQQMBTBKYDMTKL-UHFFFAOYSA-N
MW355.41 g/mol
LogP4.59
Rot. Bonds5

About 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine

2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111084781) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111084781
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCc1c(C/N=C(\N)Nc2ccc(OC(C)C)cc2)oc2ccc(F)cc12
InChIInChI=1S/C20H22FN3O2/c1-12(2)25-16-7-5-15(6-8-16)24-20(22)23-11-19-13(3)17-10-14(21)4-9-18(17)26-19/h4-10,12H,11H2,1-3H3,(H3,22,23,24)
InChIKeyRQQMBTBKYDMTKL-UHFFFAOYSA-N
XLogP4.59
TPSA72.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine (CID 111084781) is 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine is Cc1c(C/N=C(\N)Nc2ccc(OC(C)C)cc2)oc2ccc(F)cc12.
What is the InChIKey of 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is RQQMBTBKYDMTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-12(2)25-16-7-5-15(6-8-16)24-20(22)23-11-19-13(3)17-10-14(21)4-9-18(17)26-19/h4-10,12H,11H2,1-3H3,(H3,22,23,24).
What are the key properties of 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 355.41 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111084781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).