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

C19H22N2O4 — CID 6446349

IUPAC(E)-but-2-enedioic acid;1-methyl-4-naphthalen-2-ylpiperazine
SMILESCN1CCN(c2ccc3ccccc3c2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H18N2.C4H4O4/c1-16-8-10-17(11-9-16)15-7-6-13-4-2-3-5-14(13)12-15;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJEJXRSYWRRRLAF-WLHGVMLRSA-N
MW342.40 g/mol
LogP2.30
Rot. Bonds3

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

(E)-but-2-enedioic acid;1-methyl-4-naphthalen-2-ylpiperazine (PubChem CID 6446349) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-methyl-4-naphthalen-2-ylpiperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-methyl-4-naphthalen-2-ylpiperazine
PubChem CID6446349
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(E)-but-2-enedioic acid;1-methyl-4-naphthalen-2-ylpiperazine
SMILESCN1CCN(c2ccc3ccccc3c2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H18N2.C4H4O4/c1-16-8-10-17(11-9-16)15-7-6-13-4-2-3-5-14(13)12-15;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJEJXRSYWRRRLAF-WLHGVMLRSA-N
XLogP2.30
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;1-methyl-4-naphthalen-2-ylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-methyl-4-naphthalen-2-ylpiperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-methyl-4-naphthalen-2-ylpiperazine (CID 6446349) is (E)-but-2-enedioic acid;1-methyl-4-naphthalen-2-ylpiperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-methyl-4-naphthalen-2-ylpiperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-methyl-4-naphthalen-2-ylpiperazine is CN1CCN(c2ccc3ccccc3c2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-methyl-4-naphthalen-2-ylpiperazine?
The InChIKey is JEJXRSYWRRRLAF-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H18N2.C4H4O4/c1-16-8-10-17(11-9-16)15-7-6-13-4-2-3-5-14(13)12-15;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-methyl-4-naphthalen-2-ylpiperazine?
(E)-but-2-enedioic acid;1-methyl-4-naphthalen-2-ylpiperazine has a molecular weight of 342.40 g/mol, XLogP of 2.30, 3 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-methyl-4-naphthalen-2-ylpiperazine is sourced from PubChem (CID 6446349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).