1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone

C20H21N3O5 — CID 39566306

IUPAC1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)COc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C20H21N3O5/c1-15-2-4-16(5-3-15)20(25)22-12-10-21(11-13-22)19(24)14-28-18-8-6-17(7-9-18)23(26)27/h2-9H,10-14H2,1H3
InChIKeyIDWLMYUUONVGIW-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.27
Rot. Bonds5

About 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone

1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone (PubChem CID 39566306) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
PubChem CID39566306
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)COc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C20H21N3O5/c1-15-2-4-16(5-3-15)20(25)22-12-10-21(11-13-22)19(24)14-28-18-8-6-17(7-9-18)23(26)27/h2-9H,10-14H2,1H3
InChIKeyIDWLMYUUONVGIW-UHFFFAOYSA-N
XLogP2.27
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.27
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-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
CID 1072097
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 32521070
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108533580
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-propylphenoxy)ethanone
CID 108544009
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110294235
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 38085460
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-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
CID 3461803

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone?
The IUPAC name of 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone (CID 39566306) is 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone?
The canonical SMILES for 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone is Cc1ccc(C(=O)N2CCN(C(=O)COc3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone?
The InChIKey is IDWLMYUUONVGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-15-2-4-16(5-3-15)20(25)22-12-10-21(11-13-22)19(24)14-28-18-8-6-17(7-9-18)23(26)27/h2-9H,10-14H2,1H3.
What are the key properties of 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone?
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone has a molecular weight of 383.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone is sourced from PubChem (CID 39566306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).