benzyl 2-[(2-cyanoacetyl)amino]benzoate

C17H14N2O3 — CID 168523295

IUPACbenzyl 2-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C17H14N2O3/c18-11-10-16(20)19-15-9-5-4-8-14(15)17(21)22-12-13-6-2-1-3-7-13/h1-9H,10,12H2,(H,19,20)
InChIKeyXUEURIRSZSVAFL-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.90
Rot. Bonds5

About benzyl 2-[(2-cyanoacetyl)amino]benzoate

benzyl 2-[(2-cyanoacetyl)amino]benzoate (PubChem CID 168523295) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is benzyl 2-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Namebenzyl 2-[(2-cyanoacetyl)amino]benzoate
PubChem CID168523295
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Namebenzyl 2-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C17H14N2O3/c18-11-10-16(20)19-15-9-5-4-8-14(15)17(21)22-12-13-6-2-1-3-7-13/h1-9H,10,12H2,(H,19,20)
InChIKeyXUEURIRSZSVAFL-UHFFFAOYSA-N
XLogP2.90
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-oxopropyl 2-[(2-cyanoacetyl)amino]benzoate
CID 168522820
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-cyanoacetyl)amino]benzoate
CID 4790190
benzyl 2-[(2-amino-2-oxoethyl)amino]benzoate
CID 19104093
(4-iodophenyl)methyl 2-benzamidobenzoate
CID 4601230
benzyl 2-cyanoacetate
CID 560818
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 28593747
(4-carbamoylphenyl)methyl 2-benzamidobenzoate
CID 17410103
2-cyano-N-[2-[(phenylcarbamoylamino)carbamoyl]phenyl]acetamide
CID 168523939
methyl 3-[(2-cyanoacetyl)amino]-5-methyl-2-phenylmethoxybenzoate
CID 168521398
benzyl 2-[(3-methylbenzoyl)amino]benzoate
CID 956272
(4-carbamoylphenyl)methyl 2-(methylamino)benzoate
CID 18136279
2-cyano-N-[2-(3-phenylpropoxy)phenyl]acetamide
CID 168520539

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of benzyl 2-[(2-cyanoacetyl)amino]benzoate (CID 168523295) is benzyl 2-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for benzyl 2-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for benzyl 2-[(2-cyanoacetyl)amino]benzoate is N#CCC(=O)Nc1ccccc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is XUEURIRSZSVAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c18-11-10-16(20)19-15-9-5-4-8-14(15)17(21)22-12-13-6-2-1-3-7-13/h1-9H,10,12H2,(H,19,20).
What are the key properties of benzyl 2-[(2-cyanoacetyl)amino]benzoate?
benzyl 2-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 294.31 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 168523295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).