[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate

C19H18N2O3 — CID 7604448

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1
InChIInChI=1S/C19H18N2O3/c1-13-3-4-14(2)17(11-13)19(23)24-12-18(22)21-16-7-5-15(6-8-16)9-10-20/h3-8,11H,9,12H2,1-2H3,(H,21,22)
InChIKeyOAQBAUWDDHHPOT-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.17
Rot. Bonds5

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate (PubChem CID 7604448) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
PubChem CID7604448
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1
InChIInChI=1S/C19H18N2O3/c1-13-3-4-14(2)17(11-13)19(23)24-12-18(22)21-16-7-5-15(6-8-16)9-10-20/h3-8,11H,9,12H2,1-2H3,(H,21,22)
InChIKeyOAQBAUWDDHHPOT-UHFFFAOYSA-N
XLogP3.17
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 8954822
(2-anilino-2-oxoethyl) 2,5-dimethylbenzoate
CID 2519928
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 7604984
[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-(3,5-dimethoxyanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520086
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8870123
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520076
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 8872111
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519907

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate (CID 7604448) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate?
The InChIKey is OAQBAUWDDHHPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-13-3-4-14(2)17(11-13)19(23)24-12-18(22)21-16-7-5-15(6-8-16)9-10-20/h3-8,11H,9,12H2,1-2H3,(H,21,22).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate has a molecular weight of 322.36 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate is sourced from PubChem (CID 7604448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).