N-[4-amino-1-(1-benzofuran-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-phenylimidazole-4-carboxamide

C23H20N4O4 — CID 153385382

IUPACN-[4-amino-1-(1-benzofuran-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-phenylimidazole-4-carboxamide
SMILESCc1ncc(C(=O)NC(Cc2coc3ccccc23)C(=O)C(N)=O)n1-c1ccccc1
InChIInChI=1S/C23H20N4O4/c1-14-25-12-19(27(14)16-7-3-2-4-8-16)23(30)26-18(21(28)22(24)29)11-15-13-31-20-10-6-5-9-17(15)20/h2-10,12-13,18H,11H2,1H3,(H2,24,29)(H,26,30)
InChIKeyJWZMYTSFFKEFPE-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.32
Rot. Bonds7

About N-[4-amino-1-(1-benzofuran-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-phenylimidazole-4-carboxamide

N-[4-amino-1-(1-benzofuran-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-phenylimidazole-4-carboxamide (PubChem CID 153385382) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-[4-amino-1-(1-benzofuran-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-phenylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-amino-1-(1-benzofuran-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-phenylimidazole-4-carboxamide
PubChem CID153385382
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC NameN-[4-amino-1-(1-benzofuran-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-phenylimidazole-4-carboxamide
SMILESCc1ncc(C(=O)NC(Cc2coc3ccccc23)C(=O)C(N)=O)n1-c1ccccc1
InChIInChI=1S/C23H20N4O4/c1-14-25-12-19(27(14)16-7-3-2-4-8-16)23(30)26-18(21(28)22(24)29)11-15-13-31-20-10-6-5-9-17(15)20/h2-10,12-13,18H,11H2,1H3,(H2,24,29)(H,26,30)
InChIKeyJWZMYTSFFKEFPE-UHFFFAOYSA-N
XLogP2.32
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-1-furo[2,3-b]pyridin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385659
N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-2-methyl-3-phenylimidazole-4-carboxamide
CID 149276444
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-methyl-3-pyridin-4-ylimidazole-4-carboxamide
CID 153385922
N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385785
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-methyl-3-(1H-pyrrol-2-yl)imidazole-4-carboxamide
CID 153386249
N-[1-amino-5-[7-[[5-(1-benzofuran-3-yl)-3-[(2-methyl-3-pyridin-2-ylimidazole-4-carbonyl)amino]-2-oxopentanoyl]amino]-1H-indol-3-yl]-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385342
(2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid
CID 172529455
N-[4-amino-1-(5H-furo[2,3-c]pyrrol-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385782
N-(4-amino-3,4-dioxo-1-thieno[3,4-b]furan-3-ylbutan-2-yl)-3-pyridin-2-ylimidazole-4-carboxamide
CID 153484099
N-(4-amino-3,4-dioxo-1-pyrrol-1-ylbutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 148718501
N-(4-amino-1-indolizin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 153483974
N-[1-amino-5-(furan-3-yl)-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385833

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-(1-benzofuran-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-phenylimidazole-4-carboxamide?
The IUPAC name of N-[4-amino-1-(1-benzofuran-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-phenylimidazole-4-carboxamide (CID 153385382) is N-[4-amino-1-(1-benzofuran-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-phenylimidazole-4-carboxamide.
What is the SMILES notation for N-[4-amino-1-(1-benzofuran-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-phenylimidazole-4-carboxamide?
The canonical SMILES for N-[4-amino-1-(1-benzofuran-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-phenylimidazole-4-carboxamide is Cc1ncc(C(=O)NC(Cc2coc3ccccc23)C(=O)C(N)=O)n1-c1ccccc1.
What is the InChIKey of N-[4-amino-1-(1-benzofuran-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-phenylimidazole-4-carboxamide?
The InChIKey is JWZMYTSFFKEFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-14-25-12-19(27(14)16-7-3-2-4-8-16)23(30)26-18(21(28)22(24)29)11-15-13-31-20-10-6-5-9-17(15)20/h2-10,12-13,18H,11H2,1H3,(H2,24,29)(H,26,30).
What are the key properties of N-[4-amino-1-(1-benzofuran-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-phenylimidazole-4-carboxamide?
N-[4-amino-1-(1-benzofuran-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-phenylimidazole-4-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-(1-benzofuran-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-phenylimidazole-4-carboxamide is sourced from PubChem (CID 153385382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).