N-[3-(1-benzofuran-2-yl)but-2-enyl]-N-(methoxymethyl)-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide

C24H23N3O4 — CID 54424710

IUPACN-[3-(1-benzofuran-2-yl)but-2-enyl]-N-(methoxymethyl)-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide
SMILESCOCN(CC=C(C)c1cc2ccccc2o1)C(=O)c1nc2ccccc2[n+]([O-])c1C
InChIInChI=1S/C24H23N3O4/c1-16(22-14-18-8-4-7-11-21(18)31-22)12-13-26(15-30-3)24(28)23-17(2)27(29)20-10-6-5-9-19(20)25-23/h4-12,14H,13,15H2,1-3H3
InChIKeyWDGTYMFAFSFZGZ-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.07
Rot. Bonds6

About N-[3-(1-benzofuran-2-yl)but-2-enyl]-N-(methoxymethyl)-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide

N-[3-(1-benzofuran-2-yl)but-2-enyl]-N-(methoxymethyl)-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide (PubChem CID 54424710) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[3-(1-benzofuran-2-yl)but-2-enyl]-N-(methoxymethyl)-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1-benzofuran-2-yl)but-2-enyl]-N-(methoxymethyl)-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide
PubChem CID54424710
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC NameN-[3-(1-benzofuran-2-yl)but-2-enyl]-N-(methoxymethyl)-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide
SMILESCOCN(CC=C(C)c1cc2ccccc2o1)C(=O)c1nc2ccccc2[n+]([O-])c1C
InChIInChI=1S/C24H23N3O4/c1-16(22-14-18-8-4-7-11-21(18)31-22)12-13-26(15-30-3)24(28)23-17(2)27(29)20-10-6-5-9-19(20)25-23/h4-12,14H,13,15H2,1-3H3
InChIKeyWDGTYMFAFSFZGZ-UHFFFAOYSA-N
XLogP4.07
TPSA82.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-benzofuran-2-yl)but-2-enyl]-N-(methoxymethyl)-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide?
The IUPAC name of N-[3-(1-benzofuran-2-yl)but-2-enyl]-N-(methoxymethyl)-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide (CID 54424710) is N-[3-(1-benzofuran-2-yl)but-2-enyl]-N-(methoxymethyl)-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide.
What is the SMILES notation for N-[3-(1-benzofuran-2-yl)but-2-enyl]-N-(methoxymethyl)-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide?
The canonical SMILES for N-[3-(1-benzofuran-2-yl)but-2-enyl]-N-(methoxymethyl)-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide is COCN(CC=C(C)c1cc2ccccc2o1)C(=O)c1nc2ccccc2[n+]([O-])c1C.
What is the InChIKey of N-[3-(1-benzofuran-2-yl)but-2-enyl]-N-(methoxymethyl)-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide?
The InChIKey is WDGTYMFAFSFZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-16(22-14-18-8-4-7-11-21(18)31-22)12-13-26(15-30-3)24(28)23-17(2)27(29)20-10-6-5-9-19(20)25-23/h4-12,14H,13,15H2,1-3H3.
What are the key properties of N-[3-(1-benzofuran-2-yl)but-2-enyl]-N-(methoxymethyl)-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide?
N-[3-(1-benzofuran-2-yl)but-2-enyl]-N-(methoxymethyl)-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-benzofuran-2-yl)but-2-enyl]-N-(methoxymethyl)-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide is sourced from PubChem (CID 54424710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).