4-(1-benzylpiperidin-4-yl)-3-ethyl-1,2-benzoxazole;(Z)-but-2-enedioic acid

C25H28N2O5 — CID 67628519

IUPAC4-(1-benzylpiperidin-4-yl)-3-ethyl-1,2-benzoxazole;(Z)-but-2-enedioic acid
SMILESCCc1noc2cccc(C3CCN(Cc4ccccc4)CC3)c12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H24N2O.C4H4O4/c1-2-19-21-18(9-6-10-20(21)24-22-19)17-11-13-23(14-12-17)15-16-7-4-3-5-8-16;5-3(6)1-2-4(7)8/h3-10,17H,2,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySLWKKNBMKRUEGD-BTJKTKAUSA-N
MW436.51 g/mol
LogP4.48
Rot. Bonds6

About 4-(1-benzylpiperidin-4-yl)-3-ethyl-1,2-benzoxazole;(Z)-but-2-enedioic acid

4-(1-benzylpiperidin-4-yl)-3-ethyl-1,2-benzoxazole;(Z)-but-2-enedioic acid (PubChem CID 67628519) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-(1-benzylpiperidin-4-yl)-3-ethyl-1,2-benzoxazole;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name4-(1-benzylpiperidin-4-yl)-3-ethyl-1,2-benzoxazole;(Z)-but-2-enedioic acid
PubChem CID67628519
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name4-(1-benzylpiperidin-4-yl)-3-ethyl-1,2-benzoxazole;(Z)-but-2-enedioic acid
SMILESCCc1noc2cccc(C3CCN(Cc4ccccc4)CC3)c12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H24N2O.C4H4O4/c1-2-19-21-18(9-6-10-20(21)24-22-19)17-11-13-23(14-12-17)15-16-7-4-3-5-8-16;5-3(6)1-2-4(7)8/h3-10,17H,2,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySLWKKNBMKRUEGD-BTJKTKAUSA-N
XLogP4.48
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.48
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

4-(1-benzylpiperidin-4-yl)-3-propyl-1,2-benzoxazole;but-2-enedioic acid
CID 67627943
(Z)-4-(1-benzylpiperidin-4-yl)oxy-4-oxobut-2-enoic acid;3-propyl-1,2-benzoxazole
CID 67627939
3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid
CID 70129743
(E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole
CID 174292430
3-(1-benzylpiperidin-4-yl)-1,2-benzoxazole;ethane
CID 91553600
4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid
CID 19390935
1-benzyl-4-(2-propylphenyl)piperidine
CID 143140323
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid
CID 70446673
3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909541
N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid
CID 67703873

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpiperidin-4-yl)-3-ethyl-1,2-benzoxazole;(Z)-but-2-enedioic acid?
The IUPAC name of 4-(1-benzylpiperidin-4-yl)-3-ethyl-1,2-benzoxazole;(Z)-but-2-enedioic acid (CID 67628519) is 4-(1-benzylpiperidin-4-yl)-3-ethyl-1,2-benzoxazole;(Z)-but-2-enedioic acid.
What is the SMILES notation for 4-(1-benzylpiperidin-4-yl)-3-ethyl-1,2-benzoxazole;(Z)-but-2-enedioic acid?
The canonical SMILES for 4-(1-benzylpiperidin-4-yl)-3-ethyl-1,2-benzoxazole;(Z)-but-2-enedioic acid is CCc1noc2cccc(C3CCN(Cc4ccccc4)CC3)c12.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 4-(1-benzylpiperidin-4-yl)-3-ethyl-1,2-benzoxazole;(Z)-but-2-enedioic acid?
The InChIKey is SLWKKNBMKRUEGD-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H24N2O.C4H4O4/c1-2-19-21-18(9-6-10-20(21)24-22-19)17-11-13-23(14-12-17)15-16-7-4-3-5-8-16;5-3(6)1-2-4(7)8/h3-10,17H,2,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 4-(1-benzylpiperidin-4-yl)-3-ethyl-1,2-benzoxazole;(Z)-but-2-enedioic acid?
4-(1-benzylpiperidin-4-yl)-3-ethyl-1,2-benzoxazole;(Z)-but-2-enedioic acid has a molecular weight of 436.51 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpiperidin-4-yl)-3-ethyl-1,2-benzoxazole;(Z)-but-2-enedioic acid is sourced from PubChem (CID 67628519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).