but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

C26H32N2O5 — CID 68613507

IUPACbut-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C22H28N2O.C4H4O4/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;5-3(6)1-2-4(7)8/h3-12,21H,2,13-18H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeySTTKPGSBZIYQRU-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.85
Rot. Bonds8

About but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide (PubChem CID 68613507) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound Namebut-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
PubChem CID68613507
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Namebut-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C22H28N2O.C4H4O4/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;5-3(6)1-2-4(7)8/h3-12,21H,2,13-18H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeySTTKPGSBZIYQRU-UHFFFAOYSA-N
XLogP3.85
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 3345
(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide
CID 6445104
ethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 160668171
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide azide
CID 126650510
(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide
CID 6449214
but-2-enedioic acid;2-methylsulfanyl-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 3076327
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide sulfate
CID 53341505
1,1-diethoxyethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 166758697
2-oxo-2-phenylmethoxyacetic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 155024434
N-[1-[2-(3-aminophenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide
CID 25110126
N-[1-[2-[4-(methanethioylamino)phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide
CID 154953055
2-chloro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 10689652

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide?
The IUPAC name of but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide (CID 68613507) is but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide.
What is the SMILES notation for but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide?
The canonical SMILES for but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide is CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide?
The InChIKey is STTKPGSBZIYQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O.C4H4O4/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;5-3(6)1-2-4(7)8/h3-12,21H,2,13-18H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide?
but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide has a molecular weight of 452.55 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 68613507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).