3-Pyridineacrylic acid, 2-(4-benzyl-1-piperazinyl)ethyl ester

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Basic information

CAS: 4415-54-7
Standard SMILES: O=C(/C=C/c1cccnc1)OCCN1CCN(Cc2ccccc2)CC1
InChIKey: YGCCBPBCNOPHER-CMDGGOBGSA-N
Molecular formula: C21H25N3O2
Average molar mass: 351.4 g/mol
Monoisotopic mass: 351.19467705

Names & identifiers

Preferred name: 3-Pyridineacrylic acid, 2-(4-benzyl-1-piperazinyl)ethyl ester
IUPAC: 2-(4-benzylpiperazin-1-yl)ethyl (E)-3-pyridin-3-ylprop-2-enoate

Names & synonyms

3-Pyridineacrylic acid, 2-(4-benzyl-1-piperazinyl)ethyl ester4415-54-7RefChem:1068591BRN 05682392-(4-Benzyl-1-piperazinyl)ethyl 3-pyridineacrylate2-Propenoic acid, 3-(3-pyridinyl)-, 2-(4-(phenylmethyl)-1-piperazinyl)ethyl ester

Database identifiers

CAS: 4415-54-7
PubChem CID: 6444447
Nikkaji: J66.544D

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 45.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 8
Heavy atoms: 26
Formal charge: 0
Complexity: 441

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Compound notes

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