[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

C26H28N4O4 — CID 47015829

IUPAC[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCN(C)c1ccc(/C=C(/C#N)C(=O)OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C26H28N4O4/c1-29(2)23-10-8-19(9-11-23)16-21(17-27)26(33)34-18-24(31)30-14-12-20(13-15-30)25(32)28-22-6-4-3-5-7-22/h3-11,16,20H,12-15,18H2,1-2H3,(H,28,32)/b21-16-
InChIKeyKIPKXSGOUWXEMK-PGMHBOJBSA-N
MW460.53 g/mol
LogP3.08
Rot. Bonds7

About [2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 47015829) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is [2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID47015829
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCN(C)c1ccc(/C=C(/C#N)C(=O)OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C26H28N4O4/c1-29(2)23-10-8-19(9-11-23)16-21(17-27)26(33)34-18-24(31)30-14-12-20(13-15-30)25(32)28-22-6-4-3-5-7-22/h3-11,16,20H,12-15,18H2,1-2H3,(H,28,32)/b21-16-
InChIKeyKIPKXSGOUWXEMK-PGMHBOJBSA-N
XLogP3.08
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809122
[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 3954091
[2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2531262
[2-(2-ethylanilino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990594
ethyl 1-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
CID 7537751
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 3403635
[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581624
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516715
[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 2-phenylbutanoate
CID 55467847
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990582
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809132
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7488682

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 47015829) is [2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is CN(C)c1ccc(/C=C(/C#N)C(=O)OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1.
What is the InChIKey of [2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is KIPKXSGOUWXEMK-PGMHBOJBSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-29(2)23-10-8-19(9-11-23)16-21(17-27)26(33)34-18-24(31)30-14-12-20(13-15-30)25(32)28-22-6-4-3-5-7-22/h3-11,16,20H,12-15,18H2,1-2H3,(H,28,32)/b21-16-.
What are the key properties of [2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 460.53 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 47015829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).