ethyl 4-[5-(4-cyanophenyl)-3-oxopent-4-enyl]piperazine-1-carboxylate

C19H23N3O3 — CID 69247904

IUPACethyl 4-[5-(4-cyanophenyl)-3-oxopent-4-enyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)C=Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H23N3O3/c1-2-25-19(24)22-13-11-21(12-14-22)10-9-18(23)8-7-16-3-5-17(15-20)6-4-16/h3-8H,2,9-14H2,1H3
InChIKeyQUVVZKYDYABRJI-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.30
Rot. Bonds6

About ethyl 4-[5-(4-cyanophenyl)-3-oxopent-4-enyl]piperazine-1-carboxylate

ethyl 4-[5-(4-cyanophenyl)-3-oxopent-4-enyl]piperazine-1-carboxylate (PubChem CID 69247904) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl 4-[5-(4-cyanophenyl)-3-oxopent-4-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(4-cyanophenyl)-3-oxopent-4-enyl]piperazine-1-carboxylate
PubChem CID69247904
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Nameethyl 4-[5-(4-cyanophenyl)-3-oxopent-4-enyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)C=Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H23N3O3/c1-2-25-19(24)22-13-11-21(12-14-22)10-9-18(23)8-7-16-3-5-17(15-20)6-4-16/h3-8H,2,9-14H2,1H3
InChIKeyQUVVZKYDYABRJI-UHFFFAOYSA-N
XLogP2.30
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(4-cyanophenyl)-3-oxopent-4-enyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(4-cyanophenyl)-3-oxopent-4-enyl]piperazine-1-carboxylate (CID 69247904) is ethyl 4-[5-(4-cyanophenyl)-3-oxopent-4-enyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(4-cyanophenyl)-3-oxopent-4-enyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(4-cyanophenyl)-3-oxopent-4-enyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCC(=O)C=Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of ethyl 4-[5-(4-cyanophenyl)-3-oxopent-4-enyl]piperazine-1-carboxylate?
The InChIKey is QUVVZKYDYABRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-2-25-19(24)22-13-11-21(12-14-22)10-9-18(23)8-7-16-3-5-17(15-20)6-4-16/h3-8H,2,9-14H2,1H3.
What are the key properties of ethyl 4-[5-(4-cyanophenyl)-3-oxopent-4-enyl]piperazine-1-carboxylate?
ethyl 4-[5-(4-cyanophenyl)-3-oxopent-4-enyl]piperazine-1-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(4-cyanophenyl)-3-oxopent-4-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 69247904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).