1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone

C27H36N4O4 — CID 58118102

IUPAC1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone
SMILESCCc1ccccc1N1CCN(C(=O)COC2CCC(Nc3ccc([N+](=O)[O-])c(C)c3)CC2)CC1
InChIInChI=1S/C27H36N4O4/c1-3-21-6-4-5-7-26(21)29-14-16-30(17-15-29)27(32)19-35-24-11-8-22(9-12-24)28-23-10-13-25(31(33)34)20(2)18-23/h4-7,10,13,18,22,24,28H,3,8-9,11-12,14-17,19H2,1-2H3
InChIKeyGTGFJJXQASYLSC-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.55
Rot. Bonds8

About 1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone

1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone (PubChem CID 58118102) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone
PubChem CID58118102
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone
SMILESCCc1ccccc1N1CCN(C(=O)COC2CCC(Nc3ccc([N+](=O)[O-])c(C)c3)CC2)CC1
InChIInChI=1S/C27H36N4O4/c1-3-21-6-4-5-7-26(21)29-14-16-30(17-15-29)27(32)19-35-24-11-8-22(9-12-24)28-23-10-13-25(31(33)34)20(2)18-23/h4-7,10,13,18,22,24,28H,3,8-9,11-12,14-17,19H2,1-2H3
InChIKeyGTGFJJXQASYLSC-UHFFFAOYSA-N
XLogP4.55
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.55
H-Bond Donors ≤ 51
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'}

Analyze 1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone with MolForge

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Related Compounds

2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone
CID 88984046
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone
CID 143820553
2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 58118091
2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118449
1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 58576544
2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 118654234
2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118367
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone
CID 58118077
1-[(3S)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131333
1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131332
1-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90149825
N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide
CID 58118427

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone (CID 58118102) is 1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone is CCc1ccccc1N1CCN(C(=O)COC2CCC(Nc3ccc([N+](=O)[O-])c(C)c3)CC2)CC1.
What is the InChIKey of 1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone?
The InChIKey is GTGFJJXQASYLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-3-21-6-4-5-7-26(21)29-14-16-30(17-15-29)27(32)19-35-24-11-8-22(9-12-24)28-23-10-13-25(31(33)34)20(2)18-23/h4-7,10,13,18,22,24,28H,3,8-9,11-12,14-17,19H2,1-2H3.
What are the key properties of 1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone?
1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone has a molecular weight of 480.61 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone is sourced from PubChem (CID 58118102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).