Ethyl 3-(cyanomethyl)-5-[(dipropylamino)carbonyl)benzoate (HCID 21086102)

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Basic information

Standard SMILES: CCCN(CCC)C(=O)c1cc(CC#N)cc(C(=O)OCC)c1
InChIKey: SCJXNEYHGHOEBY-UHFFFAOYSA-N
Molecular formula: C18H24N2O3
Average molar mass: 316.4 g/mol

Names & identifiers

Preferred name: Ethyl 3-(cyanomethyl)-5-[(dipropylamino)carbonyl)benzoate
IUPAC: ethyl 3-(cyanomethyl)-5-(dipropylcarbamoyl)benzoate

Names & synonyms

Ethyl 3-(cyanomethyl)-5-[(dipropylamino)carbonyl)benzoateethyl 3-(cyanomethyl)-5-[(dipropylamino)carbonyl]benzoateSCHEMBL3348692SCJXNEYHGHOEBY-UHFFFAOYSA-N

Database identifiers

PubChem CID: 21086102

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 70.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 9
Heavy atoms: 23
Formal charge: 0
Complexity: 435

Related reactions

10 records

New reaction record

HRID 14023As productuspto-grants-2010_06

HRID 14024As reactantuspto-grants-2010_06

HRID 284373As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 348818As productuspto-grants-2007_02

HRID 348819As reactantuspto-grants-2007_02

HRID 688145As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1350975As productuspto-grants-2007_05

HRID 1350976As reactantuspto-grants-2007_05

Compound notes

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