1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone

C26H34ClN3O2 — CID 58118077

IUPAC1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)CC2)cc1C
InChIInChI=1S/C26H34ClN3O2/c1-19-3-6-23(17-20(19)2)28-22-7-11-25(12-8-22)32-18-26(31)30-15-13-29(14-16-30)24-9-4-21(27)5-10-24/h3-6,9-10,17,22,25,28H,7-8,11-16,18H2,1-2H3
InChIKeyLEMKLZWFZDYEGN-UHFFFAOYSA-N
MW456.03 g/mol
LogP5.05
Rot. Bonds6

About 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone (PubChem CID 58118077) has the molecular formula C26H34ClN3O2 and a molecular weight of 456.03 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone
PubChem CID58118077
Molecular FormulaC26H34ClN3O2
Molecular Weight456.03 g/mol
Exact Mass455.23
IUPAC Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)CC2)cc1C
InChIInChI=1S/C26H34ClN3O2/c1-19-3-6-23(17-20(19)2)28-22-7-11-25(12-8-22)32-18-26(31)30-15-13-29(14-16-30)24-9-4-21(27)5-10-24/h3-6,9-10,17,22,25,28H,7-8,11-16,18H2,1-2H3
InChIKeyLEMKLZWFZDYEGN-UHFFFAOYSA-N
XLogP5.05
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.03
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118449
1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 58118251
2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118347
2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118367
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 143820551
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone
CID 58118085
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxyethanethione
CID 58117993
2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 70804205
2-amino-5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 143820618
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 88983886
1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 88983865
bis(1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxyethanone);1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone;2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxy-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone;2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone;1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone
CID 160840149

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone (CID 58118077) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone is Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)CC2)cc1C.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone?
The InChIKey is LEMKLZWFZDYEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O2/c1-19-3-6-23(17-20(19)2)28-22-7-11-25(12-8-22)32-18-26(31)30-15-13-29(14-16-30)24-9-4-21(27)5-10-24/h3-6,9-10,17,22,25,28H,7-8,11-16,18H2,1-2H3.
What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone?
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone has a molecular weight of 456.03 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone is sourced from PubChem (CID 58118077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).