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

C29H36N4O2 — CID 15954963

IUPACN'-propan-2-yl-2-[5-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]pentyl]-1-benzofuran-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2oc(CCCCCc3cc4cc(/C(N)=N/C(C)C)ccc4o3)cc2c1
InChIInChI=1S/C29H36N4O2/c1-18(2)32-28(30)20-10-12-26-22(14-20)16-24(34-26)8-6-5-7-9-25-17-23-15-21(11-13-27(23)35-25)29(31)33-19(3)4/h10-19H,5-9H2,1-4H3,(H2,30,32)(H2,31,33)
InChIKeyAOHLKUJIFWADQW-UHFFFAOYSA-N
MW472.63 g/mol
LogP6.36
Rot. Bonds10

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

N'-propan-2-yl-2-[5-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]pentyl]-1-benzofuran-5-carboximidamide (PubChem CID 15954963) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is N'-propan-2-yl-2-[5-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]pentyl]-1-benzofuran-5-carboximidamide.

Molecular Properties

Compound NameN'-propan-2-yl-2-[5-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]pentyl]-1-benzofuran-5-carboximidamide
PubChem CID15954963
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC NameN'-propan-2-yl-2-[5-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]pentyl]-1-benzofuran-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2oc(CCCCCc3cc4cc(/C(N)=N/C(C)C)ccc4o3)cc2c1
InChIInChI=1S/C29H36N4O2/c1-18(2)32-28(30)20-10-12-26-22(14-20)16-24(34-26)8-6-5-7-9-25-17-23-15-21(11-13-27(23)35-25)29(31)33-19(3)4/h10-19H,5-9H2,1-4H3,(H2,30,32)(H2,31,33)
InChIKeyAOHLKUJIFWADQW-UHFFFAOYSA-N
XLogP6.36
TPSA103.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]pentyl]-1-benzofuran-5-carboximidamide?
The IUPAC name of N'-propan-2-yl-2-[5-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]pentyl]-1-benzofuran-5-carboximidamide (CID 15954963) is N'-propan-2-yl-2-[5-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]pentyl]-1-benzofuran-5-carboximidamide.
What is the SMILES notation for N'-propan-2-yl-2-[5-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]pentyl]-1-benzofuran-5-carboximidamide?
The canonical SMILES for N'-propan-2-yl-2-[5-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]pentyl]-1-benzofuran-5-carboximidamide is CC(C)/N=C(\N)c1ccc2oc(CCCCCc3cc4cc(/C(N)=N/C(C)C)ccc4o3)cc2c1.
What is the InChIKey of N'-propan-2-yl-2-[5-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]pentyl]-1-benzofuran-5-carboximidamide?
The InChIKey is AOHLKUJIFWADQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-18(2)32-28(30)20-10-12-26-22(14-20)16-24(34-26)8-6-5-7-9-25-17-23-15-21(11-13-27(23)35-25)29(31)33-19(3)4/h10-19H,5-9H2,1-4H3,(H2,30,32)(H2,31,33).
What are the key properties of N'-propan-2-yl-2-[5-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]pentyl]-1-benzofuran-5-carboximidamide?
N'-propan-2-yl-2-[5-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]pentyl]-1-benzofuran-5-carboximidamide has a molecular weight of 472.63 g/mol, XLogP of 6.36, 10 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-[5-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]pentyl]-1-benzofuran-5-carboximidamide is sourced from PubChem (CID 15954963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).