2-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-1-benzofuran-6-carboximidamide

C26H26N4O3 — CID 11385195

IUPAC2-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-1-benzofuran-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCCOc2ccc(-c3cc4ccc(/C(N)=N/[H])cc4o3)cc2)cc1
InChIInChI=1S/C26H26N4O3/c27-25(28)18-7-11-22(12-8-18)32-14-2-1-13-31-21-9-5-17(6-10-21)23-15-19-3-4-20(26(29)30)16-24(19)33-23/h3-12,15-16H,1-2,13-14H2,(H3,27,28)(H3,29,30)
InChIKeyJPJARNGDMGVIMV-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.91
Rot. Bonds10

About 2-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-1-benzofuran-6-carboximidamide

2-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-1-benzofuran-6-carboximidamide (PubChem CID 11385195) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-1-benzofuran-6-carboximidamide.

Molecular Properties

Compound Name2-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-1-benzofuran-6-carboximidamide
PubChem CID11385195
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name2-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-1-benzofuran-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCCOc2ccc(-c3cc4ccc(/C(N)=N/[H])cc4o3)cc2)cc1
InChIInChI=1S/C26H26N4O3/c27-25(28)18-7-11-22(12-8-18)32-14-2-1-13-31-21-9-5-17(6-10-21)23-15-19-3-4-20(26(29)30)16-24(19)33-23/h3-12,15-16H,1-2,13-14H2,(H3,27,28)(H3,29,30)
InChIKeyJPJARNGDMGVIMV-UHFFFAOYSA-N
XLogP4.91
TPSA131.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(5-phenoxypentoxy)phenyl]-1-benzofuran-5-carboximidamide
CID 45271930
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
4-[5-(4-methylphenoxy)pentoxy]benzenecarboximidamide
CID 143436452
4-butoxybenzenecarboximidamide
CID 3015454
4-octoxybenzenecarboximidamide
CID 3302492
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374
4-[5-(4-methoxyphenyl)furan-2-yl]benzenecarboximidamide
CID 10957290
2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 162642784

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-1-benzofuran-6-carboximidamide?
The IUPAC name of 2-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-1-benzofuran-6-carboximidamide (CID 11385195) is 2-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-1-benzofuran-6-carboximidamide.
What is the SMILES notation for 2-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-1-benzofuran-6-carboximidamide?
The canonical SMILES for 2-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-1-benzofuran-6-carboximidamide is [H]/N=C(\N)c1ccc(OCCCCOc2ccc(-c3cc4ccc(/C(N)=N/[H])cc4o3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-1-benzofuran-6-carboximidamide?
The InChIKey is JPJARNGDMGVIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c27-25(28)18-7-11-22(12-8-18)32-14-2-1-13-31-21-9-5-17(6-10-21)23-15-19-3-4-20(26(29)30)16-24(19)33-23/h3-12,15-16H,1-2,13-14H2,(H3,27,28)(H3,29,30).
What are the key properties of 2-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-1-benzofuran-6-carboximidamide?
2-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-1-benzofuran-6-carboximidamide has a molecular weight of 442.52 g/mol, XLogP of 4.91, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-1-benzofuran-6-carboximidamide is sourced from PubChem (CID 11385195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).