2-[3-(4-phenoxybutoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide

C28H30N2O3 — CID 45268536

IUPAC2-[3-(4-phenoxybutoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2oc(-c3cccc(OCCCCOc4ccccc4)c3)cc2c1
InChIInChI=1S/C28H30N2O3/c1-20(2)30-28(29)22-13-14-26-23(17-22)19-27(33-26)21-9-8-12-25(18-21)32-16-7-6-15-31-24-10-4-3-5-11-24/h3-5,8-14,17-20H,6-7,15-16H2,1-2H3,(H2,29,30)
InChIKeyHKNVEQRTSOEPSG-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.45
Rot. Bonds10

About 2-[3-(4-phenoxybutoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide

2-[3-(4-phenoxybutoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide (PubChem CID 45268536) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[3-(4-phenoxybutoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide.

Molecular Properties

Compound Name2-[3-(4-phenoxybutoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
PubChem CID45268536
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name2-[3-(4-phenoxybutoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2oc(-c3cccc(OCCCCOc4ccccc4)c3)cc2c1
InChIInChI=1S/C28H30N2O3/c1-20(2)30-28(29)22-13-14-26-23(17-22)19-27(33-26)21-9-8-12-25(18-21)32-16-7-6-15-31-24-10-4-3-5-11-24/h3-5,8-14,17-20H,6-7,15-16H2,1-2H3,(H2,29,30)
InChIKeyHKNVEQRTSOEPSG-UHFFFAOYSA-N
XLogP6.45
TPSA69.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.45
H-Bond Donors ≤ 51
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 2-[3-(4-phenoxybutoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide?
The IUPAC name of 2-[3-(4-phenoxybutoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide (CID 45268536) is 2-[3-(4-phenoxybutoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide.
What is the SMILES notation for 2-[3-(4-phenoxybutoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide?
The canonical SMILES for 2-[3-(4-phenoxybutoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide is CC(C)/N=C(\N)c1ccc2oc(-c3cccc(OCCCCOc4ccccc4)c3)cc2c1.
What is the InChIKey of 2-[3-(4-phenoxybutoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide?
The InChIKey is HKNVEQRTSOEPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-20(2)30-28(29)22-13-14-26-23(17-22)19-27(33-26)21-9-8-12-25(18-21)32-16-7-6-15-31-24-10-4-3-5-11-24/h3-5,8-14,17-20H,6-7,15-16H2,1-2H3,(H2,29,30).
What are the key properties of 2-[3-(4-phenoxybutoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide?
2-[3-(4-phenoxybutoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide has a molecular weight of 442.56 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-phenoxybutoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide is sourced from PubChem (CID 45268536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).