butyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate

C21H21N3O4 — CID 2469455

IUPACbutyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)Cn2c(=O)cnc3ccccc32)cc1
InChIInChI=1S/C21H21N3O4/c1-2-3-12-28-21(27)15-8-10-16(11-9-15)23-19(25)14-24-18-7-5-4-6-17(18)22-13-20(24)26/h4-11,13H,2-3,12,14H2,1H3,(H,23,25)
InChIKeyHITCLCADYALWJC-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.99
Rot. Bonds7

About butyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate

butyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate (PubChem CID 2469455) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is butyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate
PubChem CID2469455
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namebutyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)Cn2c(=O)cnc3ccccc32)cc1
InChIInChI=1S/C21H21N3O4/c1-2-3-12-28-21(27)15-8-10-16(11-9-15)23-19(25)14-24-18-7-5-4-6-17(18)22-13-20(24)26/h4-11,13H,2-3,12,14H2,1H3,(H,23,25)
InChIKeyHITCLCADYALWJC-UHFFFAOYSA-N
XLogP2.99
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate
CID 26098218
2-(2-oxoquinoxalin-1-yl)-N-[4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]phenyl]acetamide
CID 166181883
N-(4-butylphenyl)-2-(2-oxoquinoxalin-1-yl)acetamide
CID 35013689
2-(2-oxoquinoxalin-1-yl)-N-phenylacetamide
CID 4805436
butyl 4-[(2-indol-1-ylacetyl)amino]benzoate
CID 4606579
2-(2-oxoquinoxalin-1-yl)-N-pentylacetamide
CID 31482684
N-(3-acetylphenyl)-2-(2-oxoquinoxalin-1-yl)acetamide
CID 2711463
ethyl 4-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]benzoate
CID 40540953
methyl 2-fluoro-5-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate
CID 25480937
N-[4-(azepan-1-yl)phenyl]-2-(2-oxoquinoxalin-1-yl)acetamide
CID 9299745
2-(2-oxoquinoxalin-1-yl)-N-(1-propylbenzimidazol-2-yl)acetamide
CID 16585553
N-methyl-3-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzamide
CID 18146174

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate (CID 2469455) is butyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)Cn2c(=O)cnc3ccccc32)cc1.
What is the InChIKey of butyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate?
The InChIKey is HITCLCADYALWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-2-3-12-28-21(27)15-8-10-16(11-9-15)23-19(25)14-24-18-7-5-4-6-17(18)22-13-20(24)26/h4-11,13H,2-3,12,14H2,1H3,(H,23,25).
What are the key properties of butyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate?
butyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate has a molecular weight of 379.42 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 2469455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).