2-[3-(5-phenoxypentoxy)phenyl]-1-benzofuran-5-carboximidamide

C26H26N2O3 — CID 45271930

IUPAC2-[3-(5-phenoxypentoxy)phenyl]-1-benzofuran-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2oc(-c3cccc(OCCCCCOc4ccccc4)c3)cc2c1
InChIInChI=1S/C26H26N2O3/c27-26(28)20-12-13-24-21(16-20)18-25(31-24)19-8-7-11-23(17-19)30-15-6-2-5-14-29-22-9-3-1-4-10-22/h1,3-4,7-13,16-18H,2,5-6,14-15H2,(H3,27,28)
InChIKeyYAYBQOMRQBISBC-UHFFFAOYSA-N
MW414.51 g/mol
LogP6.01
Rot. Bonds10

About 2-[3-(5-phenoxypentoxy)phenyl]-1-benzofuran-5-carboximidamide

2-[3-(5-phenoxypentoxy)phenyl]-1-benzofuran-5-carboximidamide (PubChem CID 45271930) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[3-(5-phenoxypentoxy)phenyl]-1-benzofuran-5-carboximidamide.

Molecular Properties

Compound Name2-[3-(5-phenoxypentoxy)phenyl]-1-benzofuran-5-carboximidamide
PubChem CID45271930
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name2-[3-(5-phenoxypentoxy)phenyl]-1-benzofuran-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2oc(-c3cccc(OCCCCCOc4ccccc4)c3)cc2c1
InChIInChI=1S/C26H26N2O3/c27-26(28)20-12-13-24-21(16-20)18-25(31-24)19-8-7-11-23(17-19)30-15-6-2-5-14-29-22-9-3-1-4-10-22/h1,3-4,7-13,16-18H,2,5-6,14-15H2,(H3,27,28)
InChIKeyYAYBQOMRQBISBC-UHFFFAOYSA-N
XLogP6.01
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 56.01
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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Related Compounds

2-[4-(5-phenoxypentoxy)phenyl]-1-benzofuran-6-carboximidamide
CID 45271050
2-[3-(4-phenoxybutoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
CID 45268536
2-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-1-benzofuran-6-carboximidamide
CID 11385195
N'-propan-2-yl-2-[3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]phenyl]-1-benzofuran-5-carboximidamide
CID 11752621
2-[4-(6-phenoxyhexoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
CID 45271048
3-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521
2-[4-(3-phenoxypropoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
CID 45270220
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
2-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride
CID 23655931
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide
CID 10238663

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-phenoxypentoxy)phenyl]-1-benzofuran-5-carboximidamide?
The IUPAC name of 2-[3-(5-phenoxypentoxy)phenyl]-1-benzofuran-5-carboximidamide (CID 45271930) is 2-[3-(5-phenoxypentoxy)phenyl]-1-benzofuran-5-carboximidamide.
What is the SMILES notation for 2-[3-(5-phenoxypentoxy)phenyl]-1-benzofuran-5-carboximidamide?
The canonical SMILES for 2-[3-(5-phenoxypentoxy)phenyl]-1-benzofuran-5-carboximidamide is [H]/N=C(\N)c1ccc2oc(-c3cccc(OCCCCCOc4ccccc4)c3)cc2c1.
What is the InChIKey of 2-[3-(5-phenoxypentoxy)phenyl]-1-benzofuran-5-carboximidamide?
The InChIKey is YAYBQOMRQBISBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c27-26(28)20-12-13-24-21(16-20)18-25(31-24)19-8-7-11-23(17-19)30-15-6-2-5-14-29-22-9-3-1-4-10-22/h1,3-4,7-13,16-18H,2,5-6,14-15H2,(H3,27,28).
What are the key properties of 2-[3-(5-phenoxypentoxy)phenyl]-1-benzofuran-5-carboximidamide?
2-[3-(5-phenoxypentoxy)phenyl]-1-benzofuran-5-carboximidamide has a molecular weight of 414.51 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-phenoxypentoxy)phenyl]-1-benzofuran-5-carboximidamide is sourced from PubChem (CID 45271930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).