N-(4-imidazol-1-ylbutyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide

C21H19N3O4 — CID 145362851

IUPACN-(4-imidazol-1-ylbutyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)NCCCCn1ccnc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H19N3O4/c1-13-16(21(27)23-8-4-5-10-24-11-9-22-12-24)17-18(25)14-6-2-3-7-15(14)19(26)20(17)28-13/h2-3,6-7,9,11-12H,4-5,8,10H2,1H3,(H,23,27)
InChIKeyYRMZXLYSGCHRMH-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.77
Rot. Bonds6

About N-(4-imidazol-1-ylbutyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide

N-(4-imidazol-1-ylbutyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide (PubChem CID 145362851) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-(4-imidazol-1-ylbutyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-(4-imidazol-1-ylbutyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
PubChem CID145362851
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC NameN-(4-imidazol-1-ylbutyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)NCCCCn1ccnc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H19N3O4/c1-13-16(21(27)23-8-4-5-10-24-11-9-22-12-24)17-18(25)14-6-2-3-7-15(14)19(26)20(17)28-13/h2-3,6-7,9,11-12H,4-5,8,10H2,1H3,(H,23,27)
InChIKeyYRMZXLYSGCHRMH-UHFFFAOYSA-N
XLogP2.77
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-imidazol-1-ylbutyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
The IUPAC name of N-(4-imidazol-1-ylbutyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide (CID 145362851) is N-(4-imidazol-1-ylbutyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide.
What is the SMILES notation for N-(4-imidazol-1-ylbutyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
The canonical SMILES for N-(4-imidazol-1-ylbutyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide is Cc1oc2c(c1C(=O)NCCCCn1ccnc1)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(4-imidazol-1-ylbutyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
The InChIKey is YRMZXLYSGCHRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-13-16(21(27)23-8-4-5-10-24-11-9-22-12-24)17-18(25)14-6-2-3-7-15(14)19(26)20(17)28-13/h2-3,6-7,9,11-12H,4-5,8,10H2,1H3,(H,23,27).
What are the key properties of N-(4-imidazol-1-ylbutyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
N-(4-imidazol-1-ylbutyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-imidazol-1-ylbutyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide is sourced from PubChem (CID 145362851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).