[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate

C26H30N2O4 — CID 31653002

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C26H30N2O4/c1-3-21-11-7-8-19(2)25(21)27-23(29)18-32-26(31)22-14-16-28(17-15-22)24(30)13-12-20-9-5-4-6-10-20/h4-13,22H,3,14-18H2,1-2H3,(H,27,29)/b13-12+
InChIKeyLCMNOKDYLWZBDC-OUKQBFOZSA-N
MW434.54 g/mol
LogP3.99
Rot. Bonds7

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate (PubChem CID 31653002) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
PubChem CID31653002
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C26H30N2O4/c1-3-21-11-7-8-19(2)25(21)27-23(29)18-32-26(31)22-14-16-28(17-15-22)24(30)13-12-20-9-5-4-6-10-20/h4-13,22H,3,14-18H2,1-2H3,(H,27,29)/b13-12+
InChIKeyLCMNOKDYLWZBDC-OUKQBFOZSA-N
XLogP3.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 7991950
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 55401757
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 31728468
N-(2-ethyl-6-methylphenyl)-1-(2-phenylacetyl)piperidine-4-carboxamide
CID 113006744
[2-(3-fluorophenyl)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 8676972
N-(3-chloro-2,6-diethylphenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 42999507
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 46660883
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
[1-oxo-1-(propylamino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 55424115
ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 879588
3-(4-benzylpiperidin-1-yl)-N-(2-ethyl-6-methylphenyl)-3-oxopropanamide
CID 108952134
methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 74873411

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate (CID 31653002) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate is CCc1cccc(C)c1NC(=O)COC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is LCMNOKDYLWZBDC-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-3-21-11-7-8-19(2)25(21)27-23(29)18-32-26(31)22-14-16-28(17-15-22)24(30)13-12-20-9-5-4-6-10-20/h4-13,22H,3,14-18H2,1-2H3,(H,27,29)/b13-12+.
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 31653002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).