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

C23H24N2O5 — CID 4180003

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)OCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H24N2O5/c26-22(24-14-12-20(13-15-24)16-19-4-2-1-3-5-19)17-30-23(27)11-8-18-6-9-21(10-7-18)25(28)29/h1-11,20H,12-17H2
InChIKeyYKDKUQILNUEHPH-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.63
Rot. Bonds7

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

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate (PubChem CID 4180003) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
PubChem CID4180003
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)OCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H24N2O5/c26-22(24-14-12-20(13-15-24)16-19-4-2-1-3-5-19)17-30-23(27)11-8-18-6-9-21(10-7-18)25(28)29/h1-11,20H,12-17H2
InChIKeyYKDKUQILNUEHPH-UHFFFAOYSA-N
XLogP3.63
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2388361
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 3943092
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 5019550
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2568118
1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 7931900
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860567
(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one
CID 84552569
1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone
CID 4627945
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2095975
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 7467861
[2-(azocan-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290974

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate (CID 4180003) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate is O=C(C=Cc1ccc([N+](=O)[O-])cc1)OCC(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is YKDKUQILNUEHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c26-22(24-14-12-20(13-15-24)16-19-4-2-1-3-5-19)17-30-23(27)11-8-18-6-9-21(10-7-18)25(28)29/h1-11,20H,12-17H2.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 408.45 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 4180003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).