2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one

C19H21N3O4 — CID 2970972

IUPAC2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H21N3O4/c1-15(26-18-9-7-17(8-10-18)22(24)25)19(23)21-13-11-20(12-14-21)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3
InChIKeyXXJSKDGDYGAJDD-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.71
Rot. Bonds5

About 2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one

2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 2970972) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID2970972
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H21N3O4/c1-15(26-18-9-7-17(8-10-18)22(24)25)19(23)21-13-11-20(12-14-21)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3
InChIKeyXXJSKDGDYGAJDD-UHFFFAOYSA-N
XLogP2.71
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.71
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

(2S)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
CID 8924304
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 55417899
(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
CID 59594481
2-(3,5-dimethoxyphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 17395855
3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
CID 54788015
2-(3-chlorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2931302
(2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one
CID 42561110
(2S)-2-(4-nitrophenoxy)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propan-1-one
CID 29092174
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
ethyl 1-[2-(4-nitrophenoxy)propanoyl]piperidine-4-carboxylate
CID 17230843
(2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 7428494
(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 27195534

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 2970972) is 2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one is CC(Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is XXJSKDGDYGAJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-15(26-18-9-7-17(8-10-18)22(24)25)19(23)21-13-11-20(12-14-21)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3.
What are the key properties of 2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one?
2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 355.39 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 2970972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).