2-(2-benzyl-4-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone

C21H24N2O4 — CID 27143021

IUPAC2-(2-benzyl-4-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2Cc2ccccc2)CC1
InChIInChI=1S/C21H24N2O4/c1-16-9-11-22(12-10-16)21(24)15-27-20-8-7-19(23(25)26)14-18(20)13-17-5-3-2-4-6-17/h2-8,14,16H,9-13,15H2,1H3
InChIKeyPFBKIHOLFOPPHR-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.82
Rot. Bonds6

About 2-(2-benzyl-4-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone

2-(2-benzyl-4-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 27143021) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-(2-benzyl-4-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-benzyl-4-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID27143021
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name2-(2-benzyl-4-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2Cc2ccccc2)CC1
InChIInChI=1S/C21H24N2O4/c1-16-9-11-22(12-10-16)21(24)15-27-20-8-7-19(23(25)26)14-18(20)13-17-5-3-2-4-6-17/h2-8,14,16H,9-13,15H2,1H3
InChIKeyPFBKIHOLFOPPHR-UHFFFAOYSA-N
XLogP3.82
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.82
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 2-(2-benzyl-4-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(2-benzyl-4-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone (CID 27143021) is 2-(2-benzyl-4-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(2-benzyl-4-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(2-benzyl-4-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2Cc2ccccc2)CC1.
What is the InChIKey of 2-(2-benzyl-4-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is PFBKIHOLFOPPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-16-9-11-22(12-10-16)21(24)15-27-20-8-7-19(23(25)26)14-18(20)13-17-5-3-2-4-6-17/h2-8,14,16H,9-13,15H2,1H3.
What are the key properties of 2-(2-benzyl-4-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone?
2-(2-benzyl-4-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 368.43 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-4-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 27143021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).