ethyl 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]furan-3-carboxylate

C21H26N2O3 — CID 6215390

IUPACethyl 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CN1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H26N2O3/c1-2-25-21(24)19-10-16-26-20(19)17-23-14-12-22(13-15-23)11-6-9-18-7-4-3-5-8-18/h3-10,16H,2,11-15,17H2,1H3/b9-6+
InChIKeyDMMMKJOUDSYWIY-RMKNXTFCSA-N
MW354.45 g/mol
LogP3.29
Rot. Bonds7

About ethyl 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]furan-3-carboxylate

ethyl 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]furan-3-carboxylate (PubChem CID 6215390) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]furan-3-carboxylate
PubChem CID6215390
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nameethyl 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CN1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H26N2O3/c1-2-25-21(24)19-10-16-26-20(19)17-23-14-12-22(13-15-23)11-6-9-18-7-4-3-5-8-18/h3-10,16H,2,11-15,17H2,1H3/b9-6+
InChIKeyDMMMKJOUDSYWIY-RMKNXTFCSA-N
XLogP3.29
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]furan-3-carboxylate?
The IUPAC name of ethyl 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]furan-3-carboxylate (CID 6215390) is ethyl 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]furan-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]furan-3-carboxylate is CCOC(=O)c1ccoc1CN1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of ethyl 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]furan-3-carboxylate?
The InChIKey is DMMMKJOUDSYWIY-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-2-25-21(24)19-10-16-26-20(19)17-23-14-12-22(13-15-23)11-6-9-18-7-4-3-5-8-18/h3-10,16H,2,11-15,17H2,1H3/b9-6+.
What are the key properties of ethyl 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]furan-3-carboxylate?
ethyl 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]furan-3-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]furan-3-carboxylate is sourced from PubChem (CID 6215390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).