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3-(Cyanomethyl)-5-[(dipropylamino)carbonyl]benzoic acid

HCID 21085772
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCCN(CCC)C(=O)c1cc(CC#N)cc(C(=O)O)c1
InChIKey
FYXCHYYSCPOWMD-UHFFFAOYSA-N
Molecular formula
C16H20N2O3
Average molar mass
288.34 g/mol

Names & identifiers

Preferred name
3-(Cyanomethyl)-5-[(dipropylamino)carbonyl]benzoic acid
IUPAC
3-(cyanomethyl)-5-(dipropylcarbamoyl)benzoic acid

Names & synonyms

SCHEMBL3356964FYXCHYYSCPOWMD-UHFFFAOYSA-N3-(cyanomethyl)-5-[(dipropylamino)carbonyl]benzoic acid

Database identifiers

PubChem CID
21085772

Properties

Computed structural properties

XLogP
2.4
Topological polar surface area
81.4 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
7
Heavy atoms
21
Formal charge
0
Complexity
407

Related reactions

5 records
New reaction record
HRID 14024 reaction equation
HRID 14024As productuspto-grants-2010_06
HRID 284373 reaction equation
HRID 284373As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 348819 reaction equation
HRID 348819As productuspto-grants-2007_02
HRID 1350976 reaction equation
HRID 1350976As productuspto-grants-2007_05
HRID 1783236 reaction equation
HRID 1783236As productuspto-grants-2009_03

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes