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

C27H36N4O6 — CID 58118090

IUPAC1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone
SMILESCOc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)c(OC)c1
InChIInChI=1S/C27H36N4O6/c1-19-16-21(6-10-24(19)31(33)34)28-20-4-7-22(8-5-20)37-18-27(32)30-14-12-29(13-15-30)25-11-9-23(35-2)17-26(25)36-3/h6,9-11,16-17,20,22,28H,4-5,7-8,12-15,18H2,1-3H3
InChIKeyBJUDDRSKADXAAE-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.01
Rot. Bonds9

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

1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone (PubChem CID 58118090) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone
PubChem CID58118090
Molecular FormulaC27H36N4O6
Molecular Weight512.61 g/mol
Exact Mass512.26
IUPAC Name1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone
SMILESCOc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)c(OC)c1
InChIInChI=1S/C27H36N4O6/c1-19-16-21(6-10-24(19)31(33)34)28-20-4-7-22(8-5-20)37-18-27(32)30-14-12-29(13-15-30)25-11-9-23(35-2)17-26(25)36-3/h6,9-11,16-17,20,22,28H,4-5,7-8,12-15,18H2,1-3H3
InChIKeyBJUDDRSKADXAAE-UHFFFAOYSA-N
XLogP4.01
TPSA106.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone (CID 58118090) is 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone is COc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)c(OC)c1.
What is the InChIKey of 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone?
The InChIKey is BJUDDRSKADXAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6/c1-19-16-21(6-10-24(19)31(33)34)28-20-4-7-22(8-5-20)37-18-27(32)30-14-12-29(13-15-30)25-11-9-23(35-2)17-26(25)36-3/h6,9-11,16-17,20,22,28H,4-5,7-8,12-15,18H2,1-3H3.
What are the key properties of 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone?
1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone has a molecular weight of 512.61 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone is sourced from PubChem (CID 58118090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).