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

C23H27ClN4O4 — CID 2974991

IUPAC2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIInChI=1S/C23H27ClN4O4/c24-19-6-2-3-7-22(19)32-17-23(29)27-14-12-25(13-15-27)18-8-9-20(28(30)31)21(16-18)26-10-4-1-5-11-26/h2-3,6-9,16H,1,4-5,10-15,17H2
InChIKeyBVPUIYIXOYDTBC-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.97
Rot. Bonds6

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

2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone (PubChem CID 2974991) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
PubChem CID2974991
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Name2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIInChI=1S/C23H27ClN4O4/c24-19-6-2-3-7-22(19)32-17-23(29)27-14-12-25(13-15-27)18-8-9-20(28(30)31)21(16-18)26-10-4-1-5-11-26/h2-3,6-9,16H,1,4-5,10-15,17H2
InChIKeyBVPUIYIXOYDTBC-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

1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 2979481
2-(2-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 716264
4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
CID 166791983
(2,5-dichlorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2972663
naphthalen-1-yl-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 5174506
2-(1-adamantyl)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2951905
(3-chloro-1-benzothiophen-2-yl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2968044
1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 4589175
2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 2677305
2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 34890586
2-(2-chlorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9254024
2-(3,5-dimethylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 4268750

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone (CID 2974991) is 2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone is O=C(COc1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1.
What is the InChIKey of 2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
The InChIKey is BVPUIYIXOYDTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c24-19-6-2-3-7-22(19)32-17-23(29)27-14-12-25(13-15-27)18-8-9-20(28(30)31)21(16-18)26-10-4-1-5-11-26/h2-3,6-9,16H,1,4-5,10-15,17H2.
What are the key properties of 2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
2-(2-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-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2974991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).