4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one

C21H25N3O4 — CID 27825501

IUPAC4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
SMILESCc1cccc(OCCCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C21H25N3O4/c1-17-6-4-7-18(16-17)28-15-5-10-21(25)23-13-11-22(12-14-23)19-8-2-3-9-20(19)24(26)27/h2-4,6-9,16H,5,10-15H2,1H3
InChIKeyNEJROJJEPZFIFN-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.41
Rot. Bonds7

About 4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one

4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one (PubChem CID 27825501) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
PubChem CID27825501
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
SMILESCc1cccc(OCCCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C21H25N3O4/c1-17-6-4-7-18(16-17)28-15-5-10-21(25)23-13-11-22(12-14-23)19-8-2-3-9-20(19)24(26)27/h2-4,6-9,16H,5,10-15H2,1H3
InChIKeyNEJROJJEPZFIFN-UHFFFAOYSA-N
XLogP3.41
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825511
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 112791503
4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 60567246
2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825521
2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 4878382
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 2164014
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 41162792
4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde
CID 4742331
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone
CID 26023012
4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one
CID 112768149
2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide
CID 38632796
3-(3,4-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 26555992

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one (CID 27825501) is 4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one is Cc1cccc(OCCCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one?
The InChIKey is NEJROJJEPZFIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-17-6-4-7-18(16-17)28-15-5-10-21(25)23-13-11-22(12-14-23)19-8-2-3-9-20(19)24(26)27/h2-4,6-9,16H,5,10-15H2,1H3.
What are the key properties of 4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one?
4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one has a molecular weight of 383.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 27825501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).