N-[(5-amino-1-benzofuran-2-yl)methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide

C19H16N4O3 — CID 67778312

IUPACN-[(5-amino-1-benzofuran-2-yl)methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide
SMILESCc1c(C(=O)NCc2cc3cc(N)ccc3o2)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C19H16N4O3/c1-11-18(22-15-4-2-3-5-16(15)23(11)25)19(24)21-10-14-9-12-8-13(20)6-7-17(12)26-14/h2-9H,10,20H2,1H3,(H,21,24)
InChIKeyHEQOAISOASJHCN-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.44
Rot. Bonds3

About N-[(5-amino-1-benzofuran-2-yl)methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide

N-[(5-amino-1-benzofuran-2-yl)methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide (PubChem CID 67778312) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is N-[(5-amino-1-benzofuran-2-yl)methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide.

Molecular Properties

Compound NameN-[(5-amino-1-benzofuran-2-yl)methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide
PubChem CID67778312
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC NameN-[(5-amino-1-benzofuran-2-yl)methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide
SMILESCc1c(C(=O)NCc2cc3cc(N)ccc3o2)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C19H16N4O3/c1-11-18(22-15-4-2-3-5-16(15)23(11)25)19(24)21-10-14-9-12-8-13(20)6-7-17(12)26-14/h2-9H,10,20H2,1H3,(H,21,24)
InChIKeyHEQOAISOASJHCN-UHFFFAOYSA-N
XLogP2.44
TPSA108.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(2-hydroxypropan-2-yl)-1-benzofuran-2-yl]methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide
CID 67777839
N-(1-benzofuran-2-ylmethyl)-3-methylquinoxaline-2-carboxamide
CID 140966924
N-(1-benzofuran-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 86994462
N-[3-(1-benzofuran-2-yl)but-2-enyl]-N-(methoxymethyl)-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide
CID 54424710
5-amino-N-benzyl-1-benzofuran-2-carboxamide
CID 61089712
5-amino-N-[(6-methyl-2-pyridinyl)methyl]-1-benzofuran-2-carboxamide
CID 62321760
5-amino-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 106368573
5-amino-N-[(6-methyl-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide
CID 62995244
N-(1-benzofuran-2-ylmethyl)-1-methylpyrazole-4-carboxamide
CID 86994452
3-(1H-benzimidazol-2-yl)-N-[(5-fluoro-1-benzofuran-2-yl)methyl]propanamide
CID 130245379
N-(1-benzofuran-2-ylmethyl)-5-phenyl-1H-pyrazole-4-carboxamide
CID 87018608
N-[(2-hydroxyphenyl)methyl]-5-methyl-1-benzofuran-2-carboxamide
CID 115598745

Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1-benzofuran-2-yl)methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide?
The IUPAC name of N-[(5-amino-1-benzofuran-2-yl)methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide (CID 67778312) is N-[(5-amino-1-benzofuran-2-yl)methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide.
What is the SMILES notation for N-[(5-amino-1-benzofuran-2-yl)methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide?
The canonical SMILES for N-[(5-amino-1-benzofuran-2-yl)methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide is Cc1c(C(=O)NCc2cc3cc(N)ccc3o2)nc2ccccc2[n+]1[O-].
What is the InChIKey of N-[(5-amino-1-benzofuran-2-yl)methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide?
The InChIKey is HEQOAISOASJHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-11-18(22-15-4-2-3-5-16(15)23(11)25)19(24)21-10-14-9-12-8-13(20)6-7-17(12)26-14/h2-9H,10,20H2,1H3,(H,21,24).
What are the key properties of N-[(5-amino-1-benzofuran-2-yl)methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide?
N-[(5-amino-1-benzofuran-2-yl)methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide has a molecular weight of 348.36 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1-benzofuran-2-yl)methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide is sourced from PubChem (CID 67778312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).