2-[2-methoxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide

C23H28N4O2 — CID 25138721

IUPAC2-[2-methoxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
SMILESCOc1ccc(/C(N)=N/C(C)C)cc1-c1cc2cc(/C(N)=N/C(C)C)ccc2o1
InChIInChI=1S/C23H28N4O2/c1-13(2)26-22(24)15-6-8-19-17(10-15)12-21(29-19)18-11-16(7-9-20(18)28-5)23(25)27-14(3)4/h6-14H,1-5H3,(H2,24,26)(H2,25,27)
InChIKeyZOXTWHJHRORRGV-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.34
Rot. Bonds6

About 2-[2-methoxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide

2-[2-methoxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide (PubChem CID 25138721) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[2-methoxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide.

Molecular Properties

Compound Name2-[2-methoxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
PubChem CID25138721
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name2-[2-methoxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
SMILESCOc1ccc(/C(N)=N/C(C)C)cc1-c1cc2cc(/C(N)=N/C(C)C)ccc2o1
InChIInChI=1S/C23H28N4O2/c1-13(2)26-22(24)15-6-8-19-17(10-15)12-21(29-19)18-11-16(7-9-20(18)28-5)23(25)27-14(3)4/h6-14H,1-5H3,(H2,24,26)(H2,25,27)
InChIKeyZOXTWHJHRORRGV-UHFFFAOYSA-N
XLogP4.34
TPSA99.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.34
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide?
The IUPAC name of 2-[2-methoxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide (CID 25138721) is 2-[2-methoxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide.
What is the SMILES notation for 2-[2-methoxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide?
The canonical SMILES for 2-[2-methoxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide is COc1ccc(/C(N)=N/C(C)C)cc1-c1cc2cc(/C(N)=N/C(C)C)ccc2o1.
What is the InChIKey of 2-[2-methoxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide?
The InChIKey is ZOXTWHJHRORRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-13(2)26-22(24)15-6-8-19-17(10-15)12-21(29-19)18-11-16(7-9-20(18)28-5)23(25)27-14(3)4/h6-14H,1-5H3,(H2,24,26)(H2,25,27).
What are the key properties of 2-[2-methoxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide?
2-[2-methoxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide has a molecular weight of 392.50 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide is sourced from PubChem (CID 25138721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).