1-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;2-methyl-4-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;bis(3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one)

C137H181ClN20O14 — CID 157218971

About 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;2-methyl-4-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;bis(3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one)

1-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;2-methyl-4-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;bis(3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one) (PubChem CID 157218971) has the molecular formula C137H181ClN20O14 and a molecular weight of 2367.53 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;2-methyl-4-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;bis(3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one).

Molecular Properties

• Compound Name: 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;2-methyl-4-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;bis(3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one)
• PubChem CID: 157218971
• Molecular Formula: C137H181ClN20O14
• Molecular Weight: 2367.53 g/mol
• Exact Mass: 2365.38
• IUPAC Name: 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;2-methyl-4-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;bis(3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one)
• SMILES: Cc1cc(NC2CCC(CCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)ccc1[N+](=O)[O-].Cc1cc(NC2CCC(CCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)CC2)ccc1[N+](=O)[O-].Cc1ccc(N2CCN(C(=O)CCC3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)cc1.Cc1ccc(N2CCN(C(=O)CCC3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)cc1.Cc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1
• InChI: InChI=1S/C30H42N4O3.2C27H36N4O3.C27H34N4O2.C26H33ClN4O3/c1-22-21-26(12-15-28(22)34(36)37)31-25-10-5-23(6-11-25)7-16-29(35)33-19-17-32(18-20-33)27-13-8-24(9-14-27)30(2,3)4;2*1-20-3-11-25(12-4-20)29-15-17-30(18-16-29)27(32)14-7-22-5-8-23(9-6-22)28-24-10-13-26(31(33)34)21(2)19-24;1-20-3-9-25(10-4-20)30-13-15-31(16-14-30)27(32)19-33-26-11-7-23(8-12-26)29-24-6-5-22(18-28)21(2)17-24;1-19-18-23(9-12-25(19)31(33)34)28-22-7-2-20(3-8-22)4-13-26(32)30-16-14-29(15-17-30)24-10-5-21(27)6-11-24/h8-9,12-15,21,23,25,31H,5-7,10-11,16-20H2,1-4H3;2*3-4,10-13,19,22-23,28H,5-9,14-18H2,1-2H3;3-6,9-10,17,23,26,29H,7-8,11-16,19H2,1-2H3;5-6,9-12,18,20,22,28H,2-4,7-8,13-17H2,1H3
• InChIKey: ASTIRLAYMTYESY-UHFFFAOYSA-N
• XLogP: 26.84
• TPSA: 383.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 34
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2367.53
LogP ≤ 5	26.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;2-methyl-4-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;bis(3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one)?

The IUPAC name of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;2-methyl-4-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;bis(3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one) (CID 157218971) is 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;2-methyl-4-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;bis(3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one).

What is the SMILES notation for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;2-methyl-4-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;bis(3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one)?

The canonical SMILES for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;2-methyl-4-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;bis(3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one) is Cc1cc(NC2CCC(CCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)ccc1[N+](=O)[O-].Cc1cc(NC2CCC(CCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)CC2)ccc1[N+](=O)[O-].Cc1ccc(N2CCN(C(=O)CCC3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)cc1.Cc1ccc(N2CCN(C(=O)CCC3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)cc1.Cc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1.

What is the InChIKey of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;2-methyl-4-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;bis(3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one)?

The InChIKey is ASTIRLAYMTYESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O3.2C27H36N4O3.C27H34N4O2.C26H33ClN4O3/c1-22-21-26(12-15-28(22)34(36)37)31-25-10-5-23(6-11-25)7-16-29(35)33-19-17-32(18-20-33)27-13-8-24(9-14-27)30(2,3)4;2*1-20-3-11-25(12-4-20)29-15-17-30(18-16-29)27(32)14-7-22-5-8-23(9-6-22)28-24-10-13-26(31(33)34)21(2)19-24;1-20-3-9-25(10-4-20)30-13-15-31(16-14-30)27(32)19-33-26-11-7-23(8-12-26)29-24-6-5-22(18-28)21(2)17-24;1-19-18-23(9-12-25(19)31(33)34)28-22-7-2-20(3-8-22)4-13-26(32)30-16-14-29(15-17-30)24-10-5-21(27)6-11-24/h8-9,12-15,21,23,25,31H,5-7,10-11,16-20H2,1-4H3;2*3-4,10-13,19,22-23,28H,5-9,14-18H2,1-2H3;3-6,9-10,17,23,26,29H,7-8,11-16,19H2,1-2H3;5-6,9-12,18,20,22,28H,2-4,7-8,13-17H2,1H3.

What are the key properties of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;2-methyl-4-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;bis(3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one)?

1-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;2-methyl-4-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;bis(3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one) has a molecular weight of 2367.53 g/mol, XLogP of 26.84, 34 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-(3-methyl-4-nitroanilino)cyclohexyl]propan-1-one;2-methyl-4-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;bis(3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one) is sourced from PubChem (CID 157218971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).