(4-benzylpiperazin-1-yl)-pyridin-2-ylmethanone;(E)-but-2-enedioic acid

C21H23N3O5 — CID 6441606

IUPAC(4-benzylpiperazin-1-yl)-pyridin-2-ylmethanone;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.O=C(c1ccccn1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H19N3O.C4H4O4/c21-17(16-8-4-5-9-18-16)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15;5-3(6)1-2-4(7)8/h1-9H,10-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLRLXOTXPDLWOBL-WLHGVMLRSA-N
MW397.43 g/mol
LogP1.75
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-pyridin-2-ylmethanone;(E)-but-2-enedioic acid

(4-benzylpiperazin-1-yl)-pyridin-2-ylmethanone;(E)-but-2-enedioic acid (PubChem CID 6441606) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-pyridin-2-ylmethanone;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-pyridin-2-ylmethanone;(E)-but-2-enedioic acid
PubChem CID6441606
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(4-benzylpiperazin-1-yl)-pyridin-2-ylmethanone;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.O=C(c1ccccn1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H19N3O.C4H4O4/c21-17(16-8-4-5-9-18-16)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15;5-3(6)1-2-4(7)8/h1-9H,10-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLRLXOTXPDLWOBL-WLHGVMLRSA-N
XLogP1.75
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.75
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 (4-benzylpiperazin-1-yl)-pyridin-2-ylmethanone;(E)-but-2-enedioic acid?
The IUPAC name of (4-benzylpiperazin-1-yl)-pyridin-2-ylmethanone;(E)-but-2-enedioic acid (CID 6441606) is (4-benzylpiperazin-1-yl)-pyridin-2-ylmethanone;(E)-but-2-enedioic acid.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-pyridin-2-ylmethanone;(E)-but-2-enedioic acid?
The canonical SMILES for (4-benzylpiperazin-1-yl)-pyridin-2-ylmethanone;(E)-but-2-enedioic acid is O=C(O)/C=C/C(=O)O.O=C(c1ccccn1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-pyridin-2-ylmethanone;(E)-but-2-enedioic acid?
The InChIKey is LRLXOTXPDLWOBL-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H19N3O.C4H4O4/c21-17(16-8-4-5-9-18-16)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15;5-3(6)1-2-4(7)8/h1-9H,10-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (4-benzylpiperazin-1-yl)-pyridin-2-ylmethanone;(E)-but-2-enedioic acid?
(4-benzylpiperazin-1-yl)-pyridin-2-ylmethanone;(E)-but-2-enedioic acid has a molecular weight of 397.43 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-pyridin-2-ylmethanone;(E)-but-2-enedioic acid is sourced from PubChem (CID 6441606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).