2-(3,5-dimethylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone

C24H30N4O5 — CID 4268750

IUPAC2-(3,5-dimethylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1cc(C)cc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c1
InChIInChI=1S/C24H30N4O5/c1-18-13-19(2)15-21(14-18)33-17-24(29)27-7-5-25(6-8-27)20-3-4-22(28(30)31)23(16-20)26-9-11-32-12-10-26/h3-4,13-16H,5-12,17H2,1-2H3
InChIKeyQTWACZWDJHNFOY-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.78
Rot. Bonds6

About 2-(3,5-dimethylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone

2-(3,5-dimethylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 4268750) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID4268750
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name2-(3,5-dimethylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1cc(C)cc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c1
InChIInChI=1S/C24H30N4O5/c1-18-13-19(2)15-21(14-18)33-17-24(29)27-7-5-25(6-8-27)20-3-4-22(28(30)31)23(16-20)26-9-11-32-12-10-26/h3-4,13-16H,5-12,17H2,1-2H3
InChIKeyQTWACZWDJHNFOY-UHFFFAOYSA-N
XLogP2.78
TPSA88.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 4589175
1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 2979481
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825511
[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 2948091
1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2867505
N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide
CID 5104311
(3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2969436
2-(3,5-dimethylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9048338
2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2974991
1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 3642140
4-[5-(4-methylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine
CID 2866183

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone (CID 4268750) is 2-(3,5-dimethylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone is Cc1cc(C)cc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is QTWACZWDJHNFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-18-13-19(2)15-21(14-18)33-17-24(29)27-7-5-25(6-8-27)20-3-4-22(28(30)31)23(16-20)26-9-11-32-12-10-26/h3-4,13-16H,5-12,17H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone?
2-(3,5-dimethylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 454.53 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4268750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).