ethyl 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate

C18H24N2O5 — CID 2083658

IUPACethyl 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C=C/c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C18H24N2O5/c1-4-25-18(22)20-11-9-19(10-12-20)17(21)8-6-14-5-7-15(23-2)16(13-14)24-3/h5-8,13H,4,9-12H2,1-3H3/b8-6+
InChIKeyVKUABJPHGPQOEZ-SOFGYWHQSA-N
MW348.40 g/mol
LogP2.02
Rot. Bonds5

About ethyl 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate

ethyl 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 2083658) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
PubChem CID2083658
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nameethyl 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C=C/c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C18H24N2O5/c1-4-25-18(22)20-11-9-19(10-12-20)17(21)8-6-14-5-7-15(23-2)16(13-14)24-3/h5-8,13H,4,9-12H2,1-3H3/b8-6+
InChIKeyVKUABJPHGPQOEZ-SOFGYWHQSA-N
XLogP2.02
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.02
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-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate (CID 2083658) is ethyl 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)/C=C/c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of ethyl 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is VKUABJPHGPQOEZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-4-25-18(22)20-11-9-19(10-12-20)17(21)8-6-14-5-7-15(23-2)16(13-14)24-3/h5-8,13H,4,9-12H2,1-3H3/b8-6+.
What are the key properties of ethyl 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate?
ethyl 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 2083658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).