[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate

C19H18N2O3 — CID 8535655

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)N(CC#N)c2ccccc2)c1
InChIInChI=1S/C19H18N2O3/c1-14-10-15(2)12-16(11-14)19(23)24-13-18(22)21(9-8-20)17-6-4-3-5-7-17/h3-7,10-12H,9,13H2,1-2H3
InChIKeyYOVDRNKGUYPDGQ-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.02
Rot. Bonds5

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate (PubChem CID 8535655) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
PubChem CID8535655
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)N(CC#N)c2ccccc2)c1
InChIInChI=1S/C19H18N2O3/c1-14-10-15(2)12-16(11-14)19(23)24-13-18(22)21(9-8-20)17-6-4-3-5-7-17/h3-7,10-12H,9,13H2,1-2H3
InChIKeyYOVDRNKGUYPDGQ-UHFFFAOYSA-N
XLogP3.02
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524791
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 7985868
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8628170
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 7838552
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838762
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8876211
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 7863913
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569478
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 55304491
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974113
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate
CID 7775974
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8509401

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate (CID 8535655) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(=O)N(CC#N)c2ccccc2)c1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate?
The InChIKey is YOVDRNKGUYPDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-14-10-15(2)12-16(11-14)19(23)24-13-18(22)21(9-8-20)17-6-4-3-5-7-17/h3-7,10-12H,9,13H2,1-2H3.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate has a molecular weight of 322.36 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 8535655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).