butyl 4-[(2-cyanoacetyl)amino]benzoate

C14H16N2O3 — CID 3578715

IUPACbutyl 4-[(2-cyanoacetyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C14H16N2O3/c1-2-3-10-19-14(18)11-4-6-12(7-5-11)16-13(17)8-9-15/h4-7H,2-3,8,10H2,1H3,(H,16,17)
InChIKeyLPOKRBRAAOTWHD-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.50
Rot. Bonds6

About butyl 4-[(2-cyanoacetyl)amino]benzoate

butyl 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 3578715) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is butyl 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID3578715
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namebutyl 4-[(2-cyanoacetyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C14H16N2O3/c1-2-3-10-19-14(18)11-4-6-12(7-5-11)16-13(17)8-9-15/h4-7H,2-3,8,10H2,1H3,(H,16,17)
InChIKeyLPOKRBRAAOTWHD-UHFFFAOYSA-N
XLogP2.50
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate
CID 32697295
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-(decanoylamino)benzoate
CID 3404776
butyl 4-[(2-isocyanoacetyl)amino]benzoate
CID 58722505
[4-(4-fluorophenyl)-4-oxobutyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808333
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
butyl 4-[[2-(butoxycarbonylamino)-3-cyanopropanoyl]amino]benzoate
CID 90345350
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of butyl 4-[(2-cyanoacetyl)amino]benzoate (CID 3578715) is butyl 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for butyl 4-[(2-cyanoacetyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CC#N)cc1.
What is the InChIKey of butyl 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is LPOKRBRAAOTWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-3-10-19-14(18)11-4-6-12(7-5-11)16-13(17)8-9-15/h4-7H,2-3,8,10H2,1H3,(H,16,17).
What are the key properties of butyl 4-[(2-cyanoacetyl)amino]benzoate?
butyl 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 260.29 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 3578715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).