N'-propan-2-yl-2-[3-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]propyl]-1-benzofuran-6-carboximidamide

C27H32N4O2 — CID 11282219

IUPACN'-propan-2-yl-2-[3-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]propyl]-1-benzofuran-6-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2cc(CCCc3cc4ccc(/C(N)=N/C(C)C)cc4o3)oc2c1
InChIInChI=1S/C27H32N4O2/c1-16(2)30-26(28)20-10-8-18-12-22(32-24(18)14-20)6-5-7-23-13-19-9-11-21(15-25(19)33-23)27(29)31-17(3)4/h8-17H,5-7H2,1-4H3,(H2,28,30)(H2,29,31)
InChIKeyLUXJNQPORIIJGT-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.58
Rot. Bonds8

About N'-propan-2-yl-2-[3-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]propyl]-1-benzofuran-6-carboximidamide

N'-propan-2-yl-2-[3-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]propyl]-1-benzofuran-6-carboximidamide (PubChem CID 11282219) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N'-propan-2-yl-2-[3-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]propyl]-1-benzofuran-6-carboximidamide.

Molecular Properties

Compound NameN'-propan-2-yl-2-[3-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]propyl]-1-benzofuran-6-carboximidamide
PubChem CID11282219
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC NameN'-propan-2-yl-2-[3-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]propyl]-1-benzofuran-6-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2cc(CCCc3cc4ccc(/C(N)=N/C(C)C)cc4o3)oc2c1
InChIInChI=1S/C27H32N4O2/c1-16(2)30-26(28)20-10-8-18-12-22(32-24(18)14-20)6-5-7-23-13-19-9-11-21(15-25(19)33-23)27(29)31-17(3)4/h8-17H,5-7H2,1-4H3,(H2,28,30)(H2,29,31)
InChIKeyLUXJNQPORIIJGT-UHFFFAOYSA-N
XLogP5.58
TPSA103.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.58
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 N'-propan-2-yl-2-[3-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]propyl]-1-benzofuran-6-carboximidamide?
The IUPAC name of N'-propan-2-yl-2-[3-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]propyl]-1-benzofuran-6-carboximidamide (CID 11282219) is N'-propan-2-yl-2-[3-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]propyl]-1-benzofuran-6-carboximidamide.
What is the SMILES notation for N'-propan-2-yl-2-[3-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]propyl]-1-benzofuran-6-carboximidamide?
The canonical SMILES for N'-propan-2-yl-2-[3-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]propyl]-1-benzofuran-6-carboximidamide is CC(C)/N=C(\N)c1ccc2cc(CCCc3cc4ccc(/C(N)=N/C(C)C)cc4o3)oc2c1.
What is the InChIKey of N'-propan-2-yl-2-[3-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]propyl]-1-benzofuran-6-carboximidamide?
The InChIKey is LUXJNQPORIIJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-16(2)30-26(28)20-10-8-18-12-22(32-24(18)14-20)6-5-7-23-13-19-9-11-21(15-25(19)33-23)27(29)31-17(3)4/h8-17H,5-7H2,1-4H3,(H2,28,30)(H2,29,31).
What are the key properties of N'-propan-2-yl-2-[3-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]propyl]-1-benzofuran-6-carboximidamide?
N'-propan-2-yl-2-[3-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]propyl]-1-benzofuran-6-carboximidamide has a molecular weight of 444.58 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-yl-2-[3-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]propyl]-1-benzofuran-6-carboximidamide is sourced from PubChem (CID 11282219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).