2-(4-nitrophenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone

C18H19N3O4 — CID 90566015

IUPAC2-(4-nitrophenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCC(Oc2cccnc2)CC1
InChIInChI=1S/C18H19N3O4/c22-18(12-14-3-5-15(6-4-14)21(23)24)20-10-7-16(8-11-20)25-17-2-1-9-19-13-17/h1-6,9,13,16H,7-8,10-12H2
InChIKeyZOUMKXNHXQVQNF-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.60
Rot. Bonds5

About 2-(4-nitrophenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone

2-(4-nitrophenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone (PubChem CID 90566015) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone
PubChem CID90566015
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2-(4-nitrophenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCC(Oc2cccnc2)CC1
InChIInChI=1S/C18H19N3O4/c22-18(12-14-3-5-15(6-4-14)21(23)24)20-10-7-16(8-11-20)25-17-2-1-9-19-13-17/h1-6,9,13,16H,7-8,10-12H2
InChIKeyZOUMKXNHXQVQNF-UHFFFAOYSA-N
XLogP2.60
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone?
The IUPAC name of 2-(4-nitrophenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone (CID 90566015) is 2-(4-nitrophenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-nitrophenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone?
The canonical SMILES for 2-(4-nitrophenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone is O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCC(Oc2cccnc2)CC1.
What is the InChIKey of 2-(4-nitrophenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone?
The InChIKey is ZOUMKXNHXQVQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-18(12-14-3-5-15(6-4-14)21(23)24)20-10-7-16(8-11-20)25-17-2-1-9-19-13-17/h1-6,9,13,16H,7-8,10-12H2.
What are the key properties of 2-(4-nitrophenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone?
2-(4-nitrophenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone has a molecular weight of 341.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone is sourced from PubChem (CID 90566015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).