2-[(1E,3E,5E)-6-(4-carbamimidoylphenyl)hexa-1,3,5-trienyl]-1-benzofuran-5-carboximidamide

C22H20N4O — CID 6435281

IUPAC2-[(1E,3E,5E)-6-(4-carbamimidoylphenyl)hexa-1,3,5-trienyl]-1-benzofuran-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc(/C=C/C=C/C=C/c2cc3cc(/C(N)=N/[H])ccc3o2)cc1
InChIInChI=1S/C22H20N4O/c23-21(24)16-9-7-15(8-10-16)5-3-1-2-4-6-19-14-18-13-17(22(25)26)11-12-20(18)27-19/h1-14H,(H3,23,24)(H3,25,26)/b2-1+,5-3+,6-4+
InChIKeyCOGBMILTBQHUIU-CRQXNEITSA-N
MW356.43 g/mol
LogP4.28
Rot. Bonds6

About 2-[(1E,3E,5E)-6-(4-carbamimidoylphenyl)hexa-1,3,5-trienyl]-1-benzofuran-5-carboximidamide

2-[(1E,3E,5E)-6-(4-carbamimidoylphenyl)hexa-1,3,5-trienyl]-1-benzofuran-5-carboximidamide (PubChem CID 6435281) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[(1E,3E,5E)-6-(4-carbamimidoylphenyl)hexa-1,3,5-trienyl]-1-benzofuran-5-carboximidamide.

Molecular Properties

Compound Name2-[(1E,3E,5E)-6-(4-carbamimidoylphenyl)hexa-1,3,5-trienyl]-1-benzofuran-5-carboximidamide
PubChem CID6435281
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name2-[(1E,3E,5E)-6-(4-carbamimidoylphenyl)hexa-1,3,5-trienyl]-1-benzofuran-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc(/C=C/C=C/C=C/c2cc3cc(/C(N)=N/[H])ccc3o2)cc1
InChIInChI=1S/C22H20N4O/c23-21(24)16-9-7-15(8-10-16)5-3-1-2-4-6-19-14-18-13-17(22(25)26)11-12-20(18)27-19/h1-14H,(H3,23,24)(H3,25,26)/b2-1+,5-3+,6-4+
InChIKeyCOGBMILTBQHUIU-CRQXNEITSA-N
XLogP4.28
TPSA112.88 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E)-6-(4-carbamimidoylphenyl)hexa-1,3,5-trienyl]-1-benzofuran-5-carboximidamide?
The IUPAC name of 2-[(1E,3E,5E)-6-(4-carbamimidoylphenyl)hexa-1,3,5-trienyl]-1-benzofuran-5-carboximidamide (CID 6435281) is 2-[(1E,3E,5E)-6-(4-carbamimidoylphenyl)hexa-1,3,5-trienyl]-1-benzofuran-5-carboximidamide.
What is the SMILES notation for 2-[(1E,3E,5E)-6-(4-carbamimidoylphenyl)hexa-1,3,5-trienyl]-1-benzofuran-5-carboximidamide?
The canonical SMILES for 2-[(1E,3E,5E)-6-(4-carbamimidoylphenyl)hexa-1,3,5-trienyl]-1-benzofuran-5-carboximidamide is [H]/N=C(\N)c1ccc(/C=C/C=C/C=C/c2cc3cc(/C(N)=N/[H])ccc3o2)cc1.
What is the InChIKey of 2-[(1E,3E,5E)-6-(4-carbamimidoylphenyl)hexa-1,3,5-trienyl]-1-benzofuran-5-carboximidamide?
The InChIKey is COGBMILTBQHUIU-CRQXNEITSA-N. The full InChI is InChI=1S/C22H20N4O/c23-21(24)16-9-7-15(8-10-16)5-3-1-2-4-6-19-14-18-13-17(22(25)26)11-12-20(18)27-19/h1-14H,(H3,23,24)(H3,25,26)/b2-1+,5-3+,6-4+.
What are the key properties of 2-[(1E,3E,5E)-6-(4-carbamimidoylphenyl)hexa-1,3,5-trienyl]-1-benzofuran-5-carboximidamide?
2-[(1E,3E,5E)-6-(4-carbamimidoylphenyl)hexa-1,3,5-trienyl]-1-benzofuran-5-carboximidamide has a molecular weight of 356.43 g/mol, XLogP of 4.28, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E)-6-(4-carbamimidoylphenyl)hexa-1,3,5-trienyl]-1-benzofuran-5-carboximidamide is sourced from PubChem (CID 6435281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).