2-[4-(5-phenoxypentoxy)phenyl]-1-benzofuran-6-carboximidamide

C26H26N2O3 — CID 45271050

IUPAC2-[4-(5-phenoxypentoxy)phenyl]-1-benzofuran-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(-c3ccc(OCCCCCOc4ccccc4)cc3)oc2c1
InChIInChI=1S/C26H26N2O3/c27-26(28)21-10-9-20-17-24(31-25(20)18-21)19-11-13-23(14-12-19)30-16-6-2-5-15-29-22-7-3-1-4-8-22/h1,3-4,7-14,17-18H,2,5-6,15-16H2,(H3,27,28)
InChIKeyPXFLMQILKVTYNR-UHFFFAOYSA-N
MW414.51 g/mol
LogP6.01
Rot. Bonds10

About 2-[4-(5-phenoxypentoxy)phenyl]-1-benzofuran-6-carboximidamide

2-[4-(5-phenoxypentoxy)phenyl]-1-benzofuran-6-carboximidamide (PubChem CID 45271050) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[4-(5-phenoxypentoxy)phenyl]-1-benzofuran-6-carboximidamide.

Molecular Properties

Compound Name2-[4-(5-phenoxypentoxy)phenyl]-1-benzofuran-6-carboximidamide
PubChem CID45271050
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name2-[4-(5-phenoxypentoxy)phenyl]-1-benzofuran-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(-c3ccc(OCCCCCOc4ccccc4)cc3)oc2c1
InChIInChI=1S/C26H26N2O3/c27-26(28)21-10-9-20-17-24(31-25(20)18-21)19-11-13-23(14-12-19)30-16-6-2-5-15-29-22-7-3-1-4-8-22/h1,3-4,7-14,17-18H,2,5-6,15-16H2,(H3,27,28)
InChIKeyPXFLMQILKVTYNR-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-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-1-benzofuran-6-carboximidamide
CID 11385195
2-[3-(5-phenoxypentoxy)phenyl]-1-benzofuran-5-carboximidamide
CID 45271930
2-[4-(6-phenoxyhexoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
CID 45271048
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
4-[5-(4-methylphenoxy)pentoxy]benzenecarboximidamide
CID 143436452
2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 162642784
2-[2-[4-(4-phenoxybutoxy)phenyl]-1-benzofuran-6-yl]-4,5-dihydro-1H-imidazole
CID 45272766
2-[4-(3-phenoxypropoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
CID 45270220
3-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-phenoxypentoxy)phenyl]-1-benzofuran-6-carboximidamide?
The IUPAC name of 2-[4-(5-phenoxypentoxy)phenyl]-1-benzofuran-6-carboximidamide (CID 45271050) is 2-[4-(5-phenoxypentoxy)phenyl]-1-benzofuran-6-carboximidamide.
What is the SMILES notation for 2-[4-(5-phenoxypentoxy)phenyl]-1-benzofuran-6-carboximidamide?
The canonical SMILES for 2-[4-(5-phenoxypentoxy)phenyl]-1-benzofuran-6-carboximidamide is [H]/N=C(\N)c1ccc2cc(-c3ccc(OCCCCCOc4ccccc4)cc3)oc2c1.
What is the InChIKey of 2-[4-(5-phenoxypentoxy)phenyl]-1-benzofuran-6-carboximidamide?
The InChIKey is PXFLMQILKVTYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c27-26(28)21-10-9-20-17-24(31-25(20)18-21)19-11-13-23(14-12-19)30-16-6-2-5-15-29-22-7-3-1-4-8-22/h1,3-4,7-14,17-18H,2,5-6,15-16H2,(H3,27,28).
What are the key properties of 2-[4-(5-phenoxypentoxy)phenyl]-1-benzofuran-6-carboximidamide?
2-[4-(5-phenoxypentoxy)phenyl]-1-benzofuran-6-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-[4-(5-phenoxypentoxy)phenyl]-1-benzofuran-6-carboximidamide is sourced from PubChem (CID 45271050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).