1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone

C16H22N2O3 — CID 62206811

IUPAC1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone
SMILESCCCC1CCN(CC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H22N2O3/c1-2-3-13-8-10-17(11-9-13)12-16(19)14-4-6-15(7-5-14)18(20)21/h4-7,13H,2-3,8-12H2,1H3
InChIKeyZPWGGVRUGSANQD-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.29
Rot. Bonds6

About 1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone

1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone (PubChem CID 62206811) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone
PubChem CID62206811
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone
SMILESCCCC1CCN(CC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H22N2O3/c1-2-3-13-8-10-17(11-9-13)12-16(19)14-4-6-15(7-5-14)18(20)21/h4-7,13H,2-3,8-12H2,1H3
InChIKeyZPWGGVRUGSANQD-UHFFFAOYSA-N
XLogP3.29
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone?
The IUPAC name of 1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone (CID 62206811) is 1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone is CCCC1CCN(CC(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone?
The InChIKey is ZPWGGVRUGSANQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-3-13-8-10-17(11-9-13)12-16(19)14-4-6-15(7-5-14)18(20)21/h4-7,13H,2-3,8-12H2,1H3.
What are the key properties of 1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone?
1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone has a molecular weight of 290.36 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone is sourced from PubChem (CID 62206811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).