2-(4-bromophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone

C23H27BrN4O4 — CID 2969612

IUPAC2-(4-bromophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIInChI=1S/C23H27BrN4O4/c24-18-4-7-20(8-5-18)32-17-23(29)27-14-12-25(13-15-27)19-6-9-21(28(30)31)22(16-19)26-10-2-1-3-11-26/h4-9,16H,1-3,10-15,17H2
InChIKeyRQBPNIZBHLOYBQ-UHFFFAOYSA-N
MW503.40 g/mol
LogP4.08
Rot. Bonds6

About 2-(4-bromophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone

2-(4-bromophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone (PubChem CID 2969612) has the molecular formula C23H27BrN4O4 and a molecular weight of 503.40 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
PubChem CID2969612
Molecular FormulaC23H27BrN4O4
Molecular Weight503.40 g/mol
Exact Mass502.12
IUPAC Name2-(4-bromophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIInChI=1S/C23H27BrN4O4/c24-18-4-7-20(8-5-18)32-17-23(29)27-14-12-25(13-15-27)19-6-9-21(28(30)31)22(16-19)26-10-2-1-3-11-26/h4-9,16H,1-3,10-15,17H2
InChIKeyRQBPNIZBHLOYBQ-UHFFFAOYSA-N
XLogP4.08
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(5-{4-[(4-Chlorophenoxy)acetyl]-1-piperazinyl}-2-nitrophenyl)morpholine
CID 2969683
4-(5-{4-[(2-Chlorophenoxy)acetyl]-1-piperazinyl}-2-nitrophenyl)morpholine
CID 2972979
2-(4-Methylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2976358
1-[(4-Chlorophenoxy)acetyl]-4-[4-nitro-3-(1-piperidinyl)phenyl]piperazine
CID 2977373
N-[2-(4-acetyl-1-piperazinyl)phenyl]-2-(4-bromophenoxy)acetamide
CID 2983410
2-(4-bromophenoxy)-N-(2,4-dimorpholin-4-ylphenyl)acetamide
CID 16318862
2-(3-bromophenoxy)-N-(2,4-dimorpholin-4-ylphenyl)acetamide
CID 16322309
2-(4-Bromophenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1363799
1-[(2-Chlorophenoxy)acetyl]-4-[4-nitro-3-(1-piperidinyl)phenyl]piperazine
CID 2974991
1-[4-Nitro-3-(1-piperidinyl)phenyl]-4-(phenoxyacetyl)piperazine
CID 2979481
4-{4-[4-(4-Methoxyphenyl)piperazin-1-yl]-3-nitrophenyl}morpholine-3,5-dione
CID 12004653
2-(4-bromophenoxy)-N-(2,4-dimorpholin-4-ylphenyl)propanamide
CID 16548231

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone (CID 2969612) is 2-(4-bromophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone is O=C(COc1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1.
What is the InChIKey of 2-(4-bromophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
The InChIKey is RQBPNIZBHLOYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O4/c24-18-4-7-20(8-5-18)32-17-23(29)27-14-12-25(13-15-27)19-6-9-21(28(30)31)22(16-19)26-10-2-1-3-11-26/h4-9,16H,1-3,10-15,17H2.
What are the key properties of 2-(4-bromophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
2-(4-bromophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone has a molecular weight of 503.40 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2969612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).