2-[4-(6-carbamimidoyl-1-benzofuran-2-yl)butyl]-1-benzofuran-6-carboximidamide

C22H22N4O2 — CID 11222577

IUPAC2-[4-(6-carbamimidoyl-1-benzofuran-2-yl)butyl]-1-benzofuran-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(CCCCc3cc4ccc(/C(N)=N/[H])cc4o3)oc2c1
InChIInChI=1S/C22H22N4O2/c23-21(24)15-7-5-13-9-17(27-19(13)11-15)3-1-2-4-18-10-14-6-8-16(22(25)26)12-20(14)28-18/h5-12H,1-4H2,(H3,23,24)(H3,25,26)
InChIKeyFUFNTZWLRXMLQC-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.31
Rot. Bonds7

About 2-[4-(6-carbamimidoyl-1-benzofuran-2-yl)butyl]-1-benzofuran-6-carboximidamide

2-[4-(6-carbamimidoyl-1-benzofuran-2-yl)butyl]-1-benzofuran-6-carboximidamide (PubChem CID 11222577) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[4-(6-carbamimidoyl-1-benzofuran-2-yl)butyl]-1-benzofuran-6-carboximidamide.

Molecular Properties

Compound Name2-[4-(6-carbamimidoyl-1-benzofuran-2-yl)butyl]-1-benzofuran-6-carboximidamide
PubChem CID11222577
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name2-[4-(6-carbamimidoyl-1-benzofuran-2-yl)butyl]-1-benzofuran-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(CCCCc3cc4ccc(/C(N)=N/[H])cc4o3)oc2c1
InChIInChI=1S/C22H22N4O2/c23-21(24)15-7-5-13-9-17(27-19(13)11-15)3-1-2-4-18-10-14-6-8-16(22(25)26)12-20(14)28-18/h5-12H,1-4H2,(H3,23,24)(H3,25,26)
InChIKeyFUFNTZWLRXMLQC-UHFFFAOYSA-N
XLogP4.31
TPSA126.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.31
H-Bond Donors ≤ 54
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-[4-(6-carbamimidoyl-1-benzofuran-2-yl)butyl]-1-benzofuran-6-carboximidamide?
The IUPAC name of 2-[4-(6-carbamimidoyl-1-benzofuran-2-yl)butyl]-1-benzofuran-6-carboximidamide (CID 11222577) is 2-[4-(6-carbamimidoyl-1-benzofuran-2-yl)butyl]-1-benzofuran-6-carboximidamide.
What is the SMILES notation for 2-[4-(6-carbamimidoyl-1-benzofuran-2-yl)butyl]-1-benzofuran-6-carboximidamide?
The canonical SMILES for 2-[4-(6-carbamimidoyl-1-benzofuran-2-yl)butyl]-1-benzofuran-6-carboximidamide is [H]/N=C(\N)c1ccc2cc(CCCCc3cc4ccc(/C(N)=N/[H])cc4o3)oc2c1.
What is the InChIKey of 2-[4-(6-carbamimidoyl-1-benzofuran-2-yl)butyl]-1-benzofuran-6-carboximidamide?
The InChIKey is FUFNTZWLRXMLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c23-21(24)15-7-5-13-9-17(27-19(13)11-15)3-1-2-4-18-10-14-6-8-16(22(25)26)12-20(14)28-18/h5-12H,1-4H2,(H3,23,24)(H3,25,26).
What are the key properties of 2-[4-(6-carbamimidoyl-1-benzofuran-2-yl)butyl]-1-benzofuran-6-carboximidamide?
2-[4-(6-carbamimidoyl-1-benzofuran-2-yl)butyl]-1-benzofuran-6-carboximidamide has a molecular weight of 374.44 g/mol, XLogP of 4.31, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-carbamimidoyl-1-benzofuran-2-yl)butyl]-1-benzofuran-6-carboximidamide is sourced from PubChem (CID 11222577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).