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

C23H27ClN4O4 — CID 2977373

IUPAC2-(4-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIInChI=1S/C23H27ClN4O4/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
InChIKeyDTUMYMAAGFVQNR-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.97
Rot. Bonds6

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

2-(4-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone (PubChem CID 2977373) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
PubChem CID2977373
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Name2-(4-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIInChI=1S/C23H27ClN4O4/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
InChIKeyDTUMYMAAGFVQNR-UHFFFAOYSA-N
XLogP3.97
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.97
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

N-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline
CID 2894562
N-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline
CID 2848518
1-[(4-Bromophenoxy)acetyl]-4-[4-nitro-3-(1-piperidinyl)phenyl]piperazine
CID 2969612
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
2-(3,5-Dichlorophenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 132601735
2-(2,4-Dichlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2839033
2-(4-Chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870670
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
2-(4-chlorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 4825738

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone (CID 2977373) is 2-(4-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone is O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
The InChIKey is DTUMYMAAGFVQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4/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-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone has a molecular weight of 458.95 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2977373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).