1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone

C20H20N2O4 — CID 2740758

IUPAC1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(C(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20N2O4/c1-14(23)17-7-8-18(19(13-17)22(25)26)21-11-9-16(10-12-21)20(24)15-5-3-2-4-6-15/h2-8,13,16H,9-12H2,1H3
InChIKeyZXUTZRJPQXXGOD-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.90
Rot. Bonds5

About 1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone

1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone (PubChem CID 2740758) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
PubChem CID2740758
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(C(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20N2O4/c1-14(23)17-7-8-18(19(13-17)22(25)26)21-11-9-16(10-12-21)20(24)15-5-3-2-4-6-15/h2-8,13,16H,9-12H2,1H3
InChIKeyZXUTZRJPQXXGOD-UHFFFAOYSA-N
XLogP3.90
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.90
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'}

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Related Compounds

1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
CID 24567410
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 55854855
1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 36730016
[1-[1-(4-acetyl-2-nitrophenyl)piperidin-4-yl]-2-methylpropyl]carbamic acid
CID 174590845
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 55501451
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 133271350
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid
CID 122048403

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone (CID 2740758) is 1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone is CC(=O)c1ccc(N2CCC(C(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone?
The InChIKey is ZXUTZRJPQXXGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-14(23)17-7-8-18(19(13-17)22(25)26)21-11-9-16(10-12-21)20(24)15-5-3-2-4-6-15/h2-8,13,16H,9-12H2,1H3.
What are the key properties of 1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone?
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone has a molecular weight of 352.39 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone is sourced from PubChem (CID 2740758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).