[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C23H24ClNO3 — CID 2388361

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1)OCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H24ClNO3/c24-21-9-6-18(7-10-21)8-11-23(27)28-17-22(26)25-14-12-20(13-15-25)16-19-4-2-1-3-5-19/h1-11,20H,12-17H2/b11-8+
InChIKeyXPQROLWHYOAERN-DHZHZOJOSA-N
MW397.90 g/mol
LogP4.38
Rot. Bonds6

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 2388361) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID2388361
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1)OCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H24ClNO3/c24-21-9-6-18(7-10-21)8-11-23(27)28-17-22(26)25-14-12-20(13-15-25)16-19-4-2-1-3-5-19/h1-11,20H,12-17H2/b11-8+
InChIKeyXPQROLWHYOAERN-DHZHZOJOSA-N
XLogP4.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 3943092
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4180003
methyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
CID 7867913
ethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
CID 55319408
(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one
CID 84552569
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2358006
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018611
1-(4-benzylpiperidin-1-yl)-2-[2-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]ethanone
CID 21053636
1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 887161
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 23827029
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571742
[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]urea
CID 11675741

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 2388361) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Cl)cc1)OCC(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is XPQROLWHYOAERN-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H24ClNO3/c24-21-9-6-18(7-10-21)8-11-23(27)28-17-22(26)25-14-12-20(13-15-25)16-19-4-2-1-3-5-19/h1-11,20H,12-17H2/b11-8+.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 397.90 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2388361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).