(E)-but-2-enedioic acid;ethyl 4-[(3-methylphenyl)methyl]piperazine-1-carboxylate

C19H26N2O6 — CID 6446096

IUPAC(E)-but-2-enedioic acid;ethyl 4-[(3-methylphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cccc(C)c2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H22N2O2.C4H4O4/c1-3-19-15(18)17-9-7-16(8-10-17)12-14-6-4-5-13(2)11-14;5-3(6)1-2-4(7)8/h4-6,11H,3,7-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJEVQEBSCTGRANA-WLHGVMLRSA-N
MW378.43 g/mol
LogP1.98
Rot. Bonds5

About (E)-but-2-enedioic acid;ethyl 4-[(3-methylphenyl)methyl]piperazine-1-carboxylate

(E)-but-2-enedioic acid;ethyl 4-[(3-methylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 6446096) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;ethyl 4-[(3-methylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;ethyl 4-[(3-methylphenyl)methyl]piperazine-1-carboxylate
PubChem CID6446096
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name(E)-but-2-enedioic acid;ethyl 4-[(3-methylphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cccc(C)c2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H22N2O2.C4H4O4/c1-3-19-15(18)17-9-7-16(8-10-17)12-14-6-4-5-13(2)11-14;5-3(6)1-2-4(7)8/h4-6,11H,3,7-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJEVQEBSCTGRANA-WLHGVMLRSA-N
XLogP1.98
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
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 (E)-but-2-enedioic acid;ethyl 4-[(3-methylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of (E)-but-2-enedioic acid;ethyl 4-[(3-methylphenyl)methyl]piperazine-1-carboxylate (CID 6446096) is (E)-but-2-enedioic acid;ethyl 4-[(3-methylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for (E)-but-2-enedioic acid;ethyl 4-[(3-methylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for (E)-but-2-enedioic acid;ethyl 4-[(3-methylphenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cccc(C)c2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;ethyl 4-[(3-methylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is JEVQEBSCTGRANA-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H22N2O2.C4H4O4/c1-3-19-15(18)17-9-7-16(8-10-17)12-14-6-4-5-13(2)11-14;5-3(6)1-2-4(7)8/h4-6,11H,3,7-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;ethyl 4-[(3-methylphenyl)methyl]piperazine-1-carboxylate?
(E)-but-2-enedioic acid;ethyl 4-[(3-methylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;ethyl 4-[(3-methylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 6446096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).