methyl (E)-4-oxo-4-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)but-2-enoate

C24H28N2O3 — CID 10834364

IUPACmethyl (E)-4-oxo-4-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)but-2-enoate
SMILESCOC(=O)/C=C/C(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C24H28N2O3/c1-29-24(28)13-12-23(27)26(21-10-6-3-7-11-21)22-15-18-25(19-16-22)17-14-20-8-4-2-5-9-20/h2-13,22H,14-19H2,1H3/b13-12+
InChIKeyPVNYAQCJWIQTRZ-OUKQBFOZSA-N
MW392.50 g/mol
LogP3.46
Rot. Bonds7

About methyl (E)-4-oxo-4-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)but-2-enoate

methyl (E)-4-oxo-4-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)but-2-enoate (PubChem CID 10834364) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl (E)-4-oxo-4-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-oxo-4-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)but-2-enoate
PubChem CID10834364
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Namemethyl (E)-4-oxo-4-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)but-2-enoate
SMILESCOC(=O)/C=C/C(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C24H28N2O3/c1-29-24(28)13-12-23(27)26(21-10-6-3-7-11-21)22-15-18-25(19-16-22)17-14-20-8-4-2-5-9-20/h2-13,22H,14-19H2,1H3/b13-12+
InChIKeyPVNYAQCJWIQTRZ-OUKQBFOZSA-N
XLogP3.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 165365115
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 3345
but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 68613507
ethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 160668171
but-2-enedioic acid;2-methylsulfanyl-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 3076327
(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide
CID 6449214
2-chloro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 10689652
trans-(1S,2S)-2-[phenyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 178169179
2-fluoro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 11631733
2-chloro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 139032969
2,2,2-trifluoro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 155907714
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide azide
CID 126650510

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-oxo-4-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)but-2-enoate?
The IUPAC name of methyl (E)-4-oxo-4-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)but-2-enoate (CID 10834364) is methyl (E)-4-oxo-4-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)but-2-enoate.
What is the SMILES notation for methyl (E)-4-oxo-4-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)but-2-enoate?
The canonical SMILES for methyl (E)-4-oxo-4-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)but-2-enoate is COC(=O)/C=C/C(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.
What is the InChIKey of methyl (E)-4-oxo-4-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)but-2-enoate?
The InChIKey is PVNYAQCJWIQTRZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-29-24(28)13-12-23(27)26(21-10-6-3-7-11-21)22-15-18-25(19-16-22)17-14-20-8-4-2-5-9-20/h2-13,22H,14-19H2,1H3/b13-12+.
What are the key properties of methyl (E)-4-oxo-4-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)but-2-enoate?
methyl (E)-4-oxo-4-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)but-2-enoate has a molecular weight of 392.50 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-oxo-4-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)but-2-enoate is sourced from PubChem (CID 10834364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).