2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one

C22H25N3O5 — CID 36561188

IUPAC2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIInChI=1S/C22H25N3O5/c1-22(2,17-6-4-3-5-7-17)21(27)24-14-12-23(13-15-24)20(26)16-30-19-10-8-18(9-11-19)25(28)29/h3-11H,12-16H2,1-2H3
InChIKeyCJLPLEUEIMELOI-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.62
Rot. Bonds6

About 2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one

2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one (PubChem CID 36561188) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one
PubChem CID36561188
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIInChI=1S/C22H25N3O5/c1-22(2,17-6-4-3-5-7-17)21(27)24-14-12-23(13-15-24)20(26)16-30-19-10-8-18(9-11-19)25(28)29/h3-11H,12-16H2,1-2H3
InChIKeyCJLPLEUEIMELOI-UHFFFAOYSA-N
XLogP2.62
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.62
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

2-methyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 110346414
1-[4-[2-(2-hydroxyphenoxy)acetyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 4739756
5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid
CID 4739751
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 39566306
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 24537678
1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
CID 4753887
1-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 56805511
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 55563816
2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
CID 3461803
3-methyl-1-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 110346834
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 30806889
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one?
The IUPAC name of 2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one (CID 36561188) is 2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one?
The canonical SMILES for 2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one is CC(C)(C(=O)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1.
What is the InChIKey of 2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one?
The InChIKey is CJLPLEUEIMELOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-22(2,17-6-4-3-5-7-17)21(27)24-14-12-23(13-15-24)20(26)16-30-19-10-8-18(9-11-19)25(28)29/h3-11H,12-16H2,1-2H3.
What are the key properties of 2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one?
2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one has a molecular weight of 411.46 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 36561188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).