[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate

C25H28N2O5 — CID 42974308

IUPAC[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(=O)N2CCCCC2C)cc1
InChIInChI=1S/C25H28N2O5/c1-18-7-5-6-16-27(18)24(29)17-32-25(30)21-8-3-4-9-22(21)26-23(28)15-12-19-10-13-20(31-2)14-11-19/h3-4,8-15,18H,5-7,16-17H2,1-2H3,(H,26,28)/b15-12+
InChIKeyCCONURMJTGSROG-NTCAYCPXSA-N
MW436.51 g/mol
LogP3.90
Rot. Bonds7

About [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate

[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 42974308) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID42974308
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(=O)N2CCCCC2C)cc1
InChIInChI=1S/C25H28N2O5/c1-18-7-5-6-16-27(18)24(29)17-32-25(30)21-8-3-4-9-22(21)26-23(28)15-12-19-10-13-20(31-2)14-11-19/h3-4,8-15,18H,5-7,16-17H2,1-2H3,(H,26,28)/b15-12+
InChIKeyCCONURMJTGSROG-NTCAYCPXSA-N
XLogP3.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2593504
ethyl 4-[2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoyl]oxyacetyl]piperazine-1-carboxylate
CID 29318922
2-chloroprop-2-enyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 16570152
[2-(dimethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7982534
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-anilinobenzoate
CID 7505878
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 8015609
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]benzoate
CID 8537798
(1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 97424187
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 2558282
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 41105144
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]benzoate
CID 7835922
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 7395353

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate (CID 42974308) is [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate is COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(=O)N2CCCCC2C)cc1.
What is the InChIKey of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is CCONURMJTGSROG-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-18-7-5-6-16-27(18)24(29)17-32-25(30)21-8-3-4-9-22(21)26-23(28)15-12-19-10-13-20(31-2)14-11-19/h3-4,8-15,18H,5-7,16-17H2,1-2H3,(H,26,28)/b15-12+.
What are the key properties of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 436.51 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 42974308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).