2-acetamidoacetic acid;2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide

C24H23N5O5 — CID 54604549

IUPAC2-acetamidoacetic acid;2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide
SMILESCC(=O)NCC(=O)O.[H]/N=C(\N)c1ccc2oc(/C=C/c3cc4cc(/C(N)=N/[H])ccc4o3)cc2c1
InChIInChI=1S/C20H16N4O2.C4H7NO3/c21-19(22)11-1-5-17-13(7-11)9-15(25-17)3-4-16-10-14-8-12(20(23)24)2-6-18(14)26-16;1-3(6)5-2-4(7)8/h1-10H,(H3,21,22)(H3,23,24);2H2,1H3,(H,5,6)(H,7,8)/b4-3+;
InChIKeyYZAPSBQQTFTJOW-BJILWQEISA-N
MW461.48 g/mol
LogP3.12
Rot. Bonds6

About 2-acetamidoacetic acid;2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide

2-acetamidoacetic acid;2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide (PubChem CID 54604549) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is 2-acetamidoacetic acid;2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide.

Molecular Properties

Compound Name2-acetamidoacetic acid;2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide
PubChem CID54604549
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC Name2-acetamidoacetic acid;2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide
SMILESCC(=O)NCC(=O)O.[H]/N=C(\N)c1ccc2oc(/C=C/c3cc4cc(/C(N)=N/[H])ccc4o3)cc2c1
InChIInChI=1S/C20H16N4O2.C4H7NO3/c21-19(22)11-1-5-17-13(7-11)9-15(25-17)3-4-16-10-14-8-12(20(23)24)2-6-18(14)26-16;1-3(6)5-2-4(7)8/h1-10H,(H3,21,22)(H3,23,24);2H2,1H3,(H,5,6)(H,7,8)/b4-3+;
InChIKeyYZAPSBQQTFTJOW-BJILWQEISA-N
XLogP3.12
TPSA192.42 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 53.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-acetamidoacetic acid;2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide?
The IUPAC name of 2-acetamidoacetic acid;2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide (CID 54604549) is 2-acetamidoacetic acid;2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide.
What is the SMILES notation for 2-acetamidoacetic acid;2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide?
The canonical SMILES for 2-acetamidoacetic acid;2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide is CC(=O)NCC(=O)O.[H]/N=C(\N)c1ccc2oc(/C=C/c3cc4cc(/C(N)=N/[H])ccc4o3)cc2c1.
What is the InChIKey of 2-acetamidoacetic acid;2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide?
The InChIKey is YZAPSBQQTFTJOW-BJILWQEISA-N. The full InChI is InChI=1S/C20H16N4O2.C4H7NO3/c21-19(22)11-1-5-17-13(7-11)9-15(25-17)3-4-16-10-14-8-12(20(23)24)2-6-18(14)26-16;1-3(6)5-2-4(7)8/h1-10H,(H3,21,22)(H3,23,24);2H2,1H3,(H,5,6)(H,7,8)/b4-3+;.
What are the key properties of 2-acetamidoacetic acid;2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide?
2-acetamidoacetic acid;2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide has a molecular weight of 461.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoacetic acid;2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide is sourced from PubChem (CID 54604549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).