2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone

C27H37N3O2 — CID 58118449

IUPAC2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C)c4)CC3)CC2)cc1
InChIInChI=1S/C27H37N3O2/c1-20-4-10-25(11-5-20)29-14-16-30(17-15-29)27(31)19-32-26-12-8-23(9-13-26)28-24-7-6-21(2)22(3)18-24/h4-7,10-11,18,23,26,28H,8-9,12-17,19H2,1-3H3
InChIKeyUXIHGBWYKSDXOY-UHFFFAOYSA-N
MW435.61 g/mol
LogP4.70
Rot. Bonds6

About 2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone

2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 58118449) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
PubChem CID58118449
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C)c4)CC3)CC2)cc1
InChIInChI=1S/C27H37N3O2/c1-20-4-10-25(11-5-20)29-14-16-30(17-15-29)27(31)19-32-26-12-8-23(9-13-26)28-24-7-6-21(2)22(3)18-24/h4-7,10-11,18,23,26,28H,8-9,12-17,19H2,1-3H3
InChIKeyUXIHGBWYKSDXOY-UHFFFAOYSA-N
XLogP4.70
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone
CID 58118077
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-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 58118091
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone
CID 58118085
1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone
CID 58118102
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
2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 70804205
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-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 88983884
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 143820551

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone (CID 58118449) is 2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone is Cc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C)c4)CC3)CC2)cc1.
What is the InChIKey of 2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is UXIHGBWYKSDXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-20-4-10-25(11-5-20)29-14-16-30(17-15-29)27(31)19-32-26-12-8-23(9-13-26)28-24-7-6-21(2)22(3)18-24/h4-7,10-11,18,23,26,28H,8-9,12-17,19H2,1-3H3.
What are the key properties of 2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone?
2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 435.61 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 58118449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).