[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C19H14N4O4 — CID 2548822

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H14N4O4/c20-10-9-17(24)22-16-7-3-14(4-8-16)19(26)27-12-18(25)23-15-5-1-13(11-21)2-6-15/h1-8H,9,12H2,(H,22,24)(H,23,25)
InChIKeyQSGPCNNPCLFJBE-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.21
Rot. Bonds6

About [2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 2548822) has the molecular formula C19H14N4O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID2548822
Molecular FormulaC19H14N4O4
Molecular Weight362.35 g/mol
Exact Mass362.10
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H14N4O4/c20-10-9-17(24)22-16-7-3-14(4-8-16)19(26)27-12-18(25)23-15-5-1-13(11-21)2-6-15/h1-8H,9,12H2,(H,22,24)(H,23,25)
InChIKeyQSGPCNNPCLFJBE-UHFFFAOYSA-N
XLogP2.21
TPSA132.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate with MolForge

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Related Compounds

[2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592615
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
[2-(4-cyanoanilino)-2-oxoethyl] benzoate
CID 2517291
(2-benzamido-2-oxoethyl) 4-[(2-cyanoacetyl)amino]benzoate
CID 7808266
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8902545
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate
CID 2334927
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4-cyanobenzoate
CID 7717087
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2450511
[2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548765
ethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate
CID 34569577
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808222

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 2548822) is [2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is QSGPCNNPCLFJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4/c20-10-9-17(24)22-16-7-3-14(4-8-16)19(26)27-12-18(25)23-15-5-1-13(11-21)2-6-15/h1-8H,9,12H2,(H,22,24)(H,23,25).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 362.35 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 2548822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).