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

C26H32N2O5 — CID 158094757

IUPAC(E)-but-2-enedioic acid;N-phenyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide
SMILESCC(=O)N(CC1CCN(CCc2ccccc2)CC1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H28N2O.C4H4O4/c1-19(25)24(22-10-6-3-7-11-22)18-21-13-16-23(17-14-21)15-12-20-8-4-2-5-9-20;5-3(6)1-2-4(7)8/h2-11,21H,12-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFONMIUHLLSGJOE-WLHGVMLRSA-N
MW452.55 g/mol
LogP3.71
Rot. Bonds8

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

(E)-but-2-enedioic acid;N-phenyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide (PubChem CID 158094757) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-phenyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-phenyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide
PubChem CID158094757
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name(E)-but-2-enedioic acid;N-phenyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide
SMILESCC(=O)N(CC1CCN(CCc2ccccc2)CC1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H28N2O.C4H4O4/c1-19(25)24(22-10-6-3-7-11-22)18-21-13-16-23(17-14-21)15-12-20-8-4-2-5-9-20;5-3(6)1-2-4(7)8/h2-11,21H,12-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFONMIUHLLSGJOE-WLHGVMLRSA-N
XLogP3.71
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 ≤ 53.71
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

but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 68613507
(E)-but-2-enedioic acid;N-(3-fluorophenyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]propanamide
CID 160990544
N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 165365115
(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
1-[1-(2-phenylethyl)piperidin-4-yl]propan-2-one
CID 91066531
N-(3-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]propanamide
CID 24769365
(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide
CID 6445104
but-2-enedioic acid;1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine
CID 70414111
4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid
CID 19390935
N-ethyl-2-phenyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]ethanamine;N-methyl-N-phenylpropanamide
CID 142145298
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 3345

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-phenyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide?
The IUPAC name of (E)-but-2-enedioic acid;N-phenyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide (CID 158094757) is (E)-but-2-enedioic acid;N-phenyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-phenyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-phenyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide is CC(=O)N(CC1CCN(CCc2ccccc2)CC1)c1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-phenyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide?
The InChIKey is FONMIUHLLSGJOE-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H28N2O.C4H4O4/c1-19(25)24(22-10-6-3-7-11-22)18-21-13-16-23(17-14-21)15-12-20-8-4-2-5-9-20;5-3(6)1-2-4(7)8/h2-11,21H,12-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-phenyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide?
(E)-but-2-enedioic acid;N-phenyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide has a molecular weight of 452.55 g/mol, XLogP of 3.71, 8 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;N-phenyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 158094757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).