1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone

C24H28ClN3O4 — CID 17110312

IUPAC1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone
SMILESO=C(COc1ccc(C2CCCCC2)cc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H28ClN3O4/c25-20-8-11-22(23(16-20)28(30)31)26-12-14-27(15-13-26)24(29)17-32-21-9-6-19(7-10-21)18-4-2-1-3-5-18/h6-11,16,18H,1-5,12-15,17H2
InChIKeySKCRWAZPHPSDGX-UHFFFAOYSA-N
MW457.96 g/mol
LogP5.02
Rot. Bonds6

About 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone

1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone (PubChem CID 17110312) has the molecular formula C24H28ClN3O4 and a molecular weight of 457.96 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone
PubChem CID17110312
Molecular FormulaC24H28ClN3O4
Molecular Weight457.96 g/mol
Exact Mass457.18
IUPAC Name1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone
SMILESO=C(COc1ccc(C2CCCCC2)cc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H28ClN3O4/c25-20-8-11-22(23(16-20)28(30)31)26-12-14-27(15-13-26)24(29)17-32-21-9-6-19(7-10-21)18-4-2-1-3-5-18/h6-11,16,18H,1-5,12-15,17H2
InChIKeySKCRWAZPHPSDGX-UHFFFAOYSA-N
XLogP5.02
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 55635325
2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26660063
1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone
CID 17310806
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone
CID 11926117
[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate
CID 9080723
[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate
CID 9199982
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-cyclohexylphenoxy)acetamide
CID 2944567
1-(4-chloro-2-nitrophenyl)-4-cyclohexyloxypiperidine
CID 133278276
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone
CID 26023012
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone?
The IUPAC name of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone (CID 17110312) is 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone?
The canonical SMILES for 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone is O=C(COc1ccc(C2CCCCC2)cc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone?
The InChIKey is SKCRWAZPHPSDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4/c25-20-8-11-22(23(16-20)28(30)31)26-12-14-27(15-13-26)24(29)17-32-21-9-6-19(7-10-21)18-4-2-1-3-5-18/h6-11,16,18H,1-5,12-15,17H2.
What are the key properties of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone?
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone has a molecular weight of 457.96 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone is sourced from PubChem (CID 17110312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).