[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate

C22H24N2O5 — CID 5019550

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESO=C(Cc1ccccc1[N+](=O)[O-])OCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H24N2O5/c25-21(16-29-22(26)15-19-8-4-5-9-20(19)24(27)28)23-12-10-18(11-13-23)14-17-6-2-1-3-7-17/h1-9,18H,10-16H2
InChIKeyBZUUMEHDSCBDBK-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.16
Rot. Bonds7

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate (PubChem CID 5019550) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate
PubChem CID5019550
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESO=C(Cc1ccccc1[N+](=O)[O-])OCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H24N2O5/c25-21(16-29-22(26)15-19-8-4-5-9-20(19)24(27)28)23-12-10-18(11-13-23)14-17-6-2-1-3-7-17/h1-9,18H,10-16H2
InChIKeyBZUUMEHDSCBDBK-UHFFFAOYSA-N
XLogP3.16
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate 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

1-(4-benzylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 3386923
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2095975
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 2362965
1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone
CID 4627945
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523991
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4180003
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 44623874
1-(4-benzylpiperidin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 3300095
1-(4-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone
CID 133342478
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415393
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 2350843
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 5078651

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate (CID 5019550) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate is O=C(Cc1ccccc1[N+](=O)[O-])OCC(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is BZUUMEHDSCBDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c25-21(16-29-22(26)15-19-8-4-5-9-20(19)24(27)28)23-12-10-18(11-13-23)14-17-6-2-1-3-7-17/h1-9,18H,10-16H2.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 396.44 g/mol, XLogP of 3.16, 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] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 5019550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).