butyl 4-[[2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetyl]amino]benzoate

C21H23N3O4 — CID 126415850

IUPACbutyl 4-[[2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1
InChIInChI=1S/C21H23N3O4/c1-4-5-10-28-21(27)16-6-8-17(9-7-16)23-19(25)13-24-15(3)11-14(2)18(12-22)20(24)26/h6-9,11H,4-5,10,13H2,1-3H3,(H,23,25)
InChIKeyIAWHVDCZVBNXOT-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.93
Rot. Bonds7

About butyl 4-[[2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetyl]amino]benzoate

butyl 4-[[2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetyl]amino]benzoate (PubChem CID 126415850) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is butyl 4-[[2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetyl]amino]benzoate
PubChem CID126415850
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namebutyl 4-[[2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1
InChIInChI=1S/C21H23N3O4/c1-4-5-10-28-21(27)16-6-8-17(9-7-16)23-19(25)13-24-15(3)11-14(2)18(12-22)20(24)26/h6-9,11H,4-5,10,13H2,1-3H3,(H,23,25)
InChIKeyIAWHVDCZVBNXOT-UHFFFAOYSA-N
XLogP2.93
TPSA101.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[[2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetyl]amino]benzoate with MolForge

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Related Compounds

4-[[2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetyl]amino]benzoic acid
CID 53331259
4-[[2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetyl]amino]-N-(3-ethoxypropyl)benzamide
CID 46346596
2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-N-(4-fluorophenyl)acetamide
CID 5306782
butyl 4-[(2-cyanoacetyl)amino]benzoate
CID 3578715
2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-N-(3-methylphenyl)acetamide
CID 22424061
N-(3-bromophenyl)-2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetamide
CID 126417064
4-[[2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetyl]amino]-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 46346575
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
butyl 4-(decanoylamino)benzoate
CID 3404776
butyl 4-[[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]amino]benzoate
CID 60617170
2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-N-(2,6-dichlorophenyl)acetamide
CID 126415856
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetyl]amino]benzoate (CID 126415850) is butyl 4-[[2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1.
What is the InChIKey of butyl 4-[[2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetyl]amino]benzoate?
The InChIKey is IAWHVDCZVBNXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-4-5-10-28-21(27)16-6-8-17(9-7-16)23-19(25)13-24-15(3)11-14(2)18(12-22)20(24)26/h6-9,11H,4-5,10,13H2,1-3H3,(H,23,25).
What are the key properties of butyl 4-[[2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetyl]amino]benzoate?
butyl 4-[[2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetyl]amino]benzoate has a molecular weight of 381.43 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetyl]amino]benzoate is sourced from PubChem (CID 126415850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).