(E)-but-2-enedioic acid;1-ethyl-4-naphthalen-1-ylpiperazine

C20H24N2O4 — CID 6446346

IUPAC(E)-but-2-enedioic acid;1-ethyl-4-naphthalen-1-ylpiperazine
SMILESCCN1CCN(c2cccc3ccccc23)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H20N2.C4H4O4/c1-2-17-10-12-18(13-11-17)16-9-5-7-14-6-3-4-8-15(14)16;5-3(6)1-2-4(7)8/h3-9H,2,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWUEQDGOVTSNTIP-WLHGVMLRSA-N
MW356.42 g/mol
LogP2.69
Rot. Bonds4

About (E)-but-2-enedioic acid;1-ethyl-4-naphthalen-1-ylpiperazine

(E)-but-2-enedioic acid;1-ethyl-4-naphthalen-1-ylpiperazine (PubChem CID 6446346) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-ethyl-4-naphthalen-1-ylpiperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-ethyl-4-naphthalen-1-ylpiperazine
PubChem CID6446346
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(E)-but-2-enedioic acid;1-ethyl-4-naphthalen-1-ylpiperazine
SMILESCCN1CCN(c2cccc3ccccc23)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H20N2.C4H4O4/c1-2-17-10-12-18(13-11-17)16-9-5-7-14-6-3-4-8-15(14)16;5-3(6)1-2-4(7)8/h3-9H,2,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWUEQDGOVTSNTIP-WLHGVMLRSA-N
XLogP2.69
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-but-2-enedioic acid;1-ethyl-4-naphthalen-1-ylpiperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-ethyl-4-naphthalen-1-ylpiperazine (CID 6446346) is (E)-but-2-enedioic acid;1-ethyl-4-naphthalen-1-ylpiperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-ethyl-4-naphthalen-1-ylpiperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-ethyl-4-naphthalen-1-ylpiperazine is CCN1CCN(c2cccc3ccccc23)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-ethyl-4-naphthalen-1-ylpiperazine?
The InChIKey is WUEQDGOVTSNTIP-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H20N2.C4H4O4/c1-2-17-10-12-18(13-11-17)16-9-5-7-14-6-3-4-8-15(14)16;5-3(6)1-2-4(7)8/h3-9H,2,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-ethyl-4-naphthalen-1-ylpiperazine?
(E)-but-2-enedioic acid;1-ethyl-4-naphthalen-1-ylpiperazine has a molecular weight of 356.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-ethyl-4-naphthalen-1-ylpiperazine is sourced from PubChem (CID 6446346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).