[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate

C18H16N2O4 — CID 8954822

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1
InChIInChI=1S/C18H16N2O4/c1-12-2-7-16(21)15(10-12)18(23)24-11-17(22)20-14-5-3-13(4-6-14)8-9-19/h2-7,10,21H,8,11H2,1H3,(H,20,22)
InChIKeyJZSFQFPKSLYRBO-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.56
Rot. Bonds5

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate (PubChem CID 8954822) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
PubChem CID8954822
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1
InChIInChI=1S/C18H16N2O4/c1-12-2-7-16(21)15(10-12)18(23)24-11-17(22)20-14-5-3-13(4-6-14)8-9-19/h2-7,10,21H,8,11H2,1H3,(H,20,22)
InChIKeyJZSFQFPKSLYRBO-UHFFFAOYSA-N
XLogP2.56
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 7604448
[2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771765
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771946
[2-(4-ethylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611776
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7604295
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8872463
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7630703
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8870123
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 7604984
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 8872111
[2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611638

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate (CID 8954822) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate is Cc1ccc(O)c(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
The InChIKey is JZSFQFPKSLYRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-12-2-7-16(21)15(10-12)18(23)24-11-17(22)20-14-5-3-13(4-6-14)8-9-19/h2-7,10,21H,8,11H2,1H3,(H,20,22).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate has a molecular weight of 324.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 8954822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).