3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid

C25H26N2O5 — CID 70129743

IUPAC3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid
SMILESC(=C/C1CCN(Cc2ccccc2)CC1)\c1noc2ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H22N2O.C4H4O4/c1-2-6-18(7-3-1)16-23-14-12-17(13-15-23)10-11-20-19-8-4-5-9-21(19)24-22-20;5-3(6)1-2-4(7)8/h1-11,17H,12-16H2;1-2H,(H,5,6)(H,7,8)/b11-10+;2-1-
InChIKeyQRWMSNCAOURHRL-NXPAEQONSA-N
MW434.49 g/mol
LogP4.47
Rot. Bonds6

About 3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid

3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid (PubChem CID 70129743) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid
PubChem CID70129743
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid
SMILESC(=C/C1CCN(Cc2ccccc2)CC1)\c1noc2ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H22N2O.C4H4O4/c1-2-6-18(7-3-1)16-23-14-12-17(13-15-23)10-11-20-19-8-4-5-9-21(19)24-22-20;5-3(6)1-2-4(7)8/h1-11,17H,12-16H2;1-2H,(H,5,6)(H,7,8)/b11-10+;2-1-
InChIKeyQRWMSNCAOURHRL-NXPAEQONSA-N
XLogP4.47
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.47
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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Related Compounds

(E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole
CID 174292430
(Z)-4-(1-benzylpiperidin-4-yl)oxy-4-oxobut-2-enoic acid;3-propyl-1,2-benzoxazole
CID 67627939
4-(1-benzylpiperidin-4-yl)-3-ethyl-1,2-benzoxazole;(Z)-but-2-enedioic acid
CID 67628519
4-(1-benzylpiperidin-4-yl)-3-propyl-1,2-benzoxazole;but-2-enedioic acid
CID 67627943
3-(1-benzylpiperidin-4-yl)-1,2-benzoxazole;ethane
CID 91553600
2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid)
CID 70410215
[(E)-2-(1-benzylpiperidin-4-yl)ethenoxy]-hydroxy-oxophosphanium
CID 175036276
3-(1-benzylpiperidin-4-yl)-1-(4-bromophenyl)prop-2-en-1-one
CID 175477502
bis[(E)-2-(1-benzylpiperidin-4-yl)ethenoxy]-oxophosphanium
CID 175036275
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
3-[2-(1-benzylpiperidin-4-yl)ethyl]-2H-indazole;(Z)-but-2-enedioic acid
CID 70128670
4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid
CID 19390935

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid?
The IUPAC name of 3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid (CID 70129743) is 3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid.
What is the SMILES notation for 3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid?
The canonical SMILES for 3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid is C(=C/C1CCN(Cc2ccccc2)CC1)\c1noc2ccccc12.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid?
The InChIKey is QRWMSNCAOURHRL-NXPAEQONSA-N. The full InChI is InChI=1S/C21H22N2O.C4H4O4/c1-2-6-18(7-3-1)16-23-14-12-17(13-15-23)10-11-20-19-8-4-5-9-21(19)24-22-20;5-3(6)1-2-4(7)8/h1-11,17H,12-16H2;1-2H,(H,5,6)(H,7,8)/b11-10+;2-1-.
What are the key properties of 3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid?
3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid has a molecular weight of 434.49 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid is sourced from PubChem (CID 70129743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).