4-[[4-[2-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide;4-[[4-[2-[4-(4-isocyano-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile

C179H221N25O14 — CID 159812723

About 4-[[4-[2-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide;4-[[4-[2-[4-(4-isocyano-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile

4-[[4-[2-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide;4-[[4-[2-[4-(4-isocyano-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile (PubChem CID 159812723) has the molecular formula C179H221N25O14 and a molecular weight of 2946.90 g/mol. Its IUPAC name is 4-[[4-[2-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide;4-[[4-[2-[4-(4-isocyano-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[2-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide;4-[[4-[2-[4-(4-isocyano-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile
• PubChem CID: 159812723
• Molecular Formula: C179H221N25O14
• Molecular Weight: 2946.90 g/mol
• Exact Mass: 2944.73
• IUPAC Name: 4-[[4-[2-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide;4-[[4-[2-[4-(4-isocyano-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile
• SMILES: Cc1cc(NC2CCC(OCC(=O)N3CCC(c4ccc(-c5ccccc5)cc4)CC3)CC2)ccc1C#N.Cc1cc(NC2CCC(OCC(=O)N3CCC(c4ccc(C(C)(C)C)cc4)CC3)CC2)ccc1C#N.Cc1cc(NC2CCC(OCC(=O)NC3CCN(c4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)ccc1C#N.Cc1ccc(N2CCC(CNC(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1.[C-]#[N+]c1ccc(N2CCC(NC(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1C.[C-]#[N+]c1ccc(N2CCCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1C
• InChI: InChI=1S/C33H37N3O2.C31H41N3O2.2C29H35N5O2.C29H38N4O2.C28H35N5O4/c1-24-21-31(12-11-29(24)22-34)35-30-13-15-32(16-14-30)38-23-33(37)36-19-17-28(18-20-36)27-9-7-26(8-10-27)25-5-3-2-4-6-25;1-22-19-28(10-7-25(22)20-32)33-27-11-13-29(14-12-27)36-21-30(35)34-17-15-24(16-18-34)23-5-8-26(9-6-23)31(2,3)4;1-21-17-25(6-5-23(21)19-30)32-24-7-10-27(11-8-24)36-20-29(35)34-14-4-13-33(15-16-34)26-9-12-28(31-3)22(2)18-26;1-20-16-25(5-4-22(20)18-30)32-23-6-9-27(10-7-23)36-19-29(35)33-24-12-14-34(15-13-24)26-8-11-28(31-3)21(2)17-26;1-21-3-9-27(10-4-21)33-15-13-23(14-16-33)19-31-29(34)20-35-28-11-7-25(8-12-28)32-26-6-5-24(18-30)22(2)17-26;1-19-15-24(4-3-21(19)17-29)30-22-5-8-26(9-6-22)37-18-28(34)31-23-11-13-32(14-12-23)25-7-10-27(33(35)36)20(2)16-25/h2-12,21,28,30,32,35H,13-20,23H2,1H3;5-10,19,24,27,29,33H,11-18,21H2,1-4H3;5-6,9,12,17-18,24,27,32H,4,7-8,10-11,13-16,20H2,1-2H3;4-5,8,11,16-17,23-24,27,32H,6-7,9-10,12-15,19H2,1-2H3,(H,33,35);3-6,9-10,17,23,25,28,32H,7-8,11-16,19-20H2,1-2H3,(H,31,34);3-4,7,10,15-16,22-23,26,30H,5-6,8-9,11-14,18H2,1-2H3,(H,31,34)
• InChIKey: NLFSFKZCMYSSQV-UHFFFAOYSA-N
• XLogP: 33.00
• TPSA: 483.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 42
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2946.90
LogP ≤ 5	33.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 4-[[4-[2-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide;4-[[4-[2-[4-(4-isocyano-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile?

The IUPAC name of 4-[[4-[2-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide;4-[[4-[2-[4-(4-isocyano-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile (CID 159812723) is 4-[[4-[2-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide;4-[[4-[2-[4-(4-isocyano-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile.

What is the SMILES notation for 4-[[4-[2-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide;4-[[4-[2-[4-(4-isocyano-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile?

The canonical SMILES for 4-[[4-[2-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide;4-[[4-[2-[4-(4-isocyano-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile is Cc1cc(NC2CCC(OCC(=O)N3CCC(c4ccc(-c5ccccc5)cc4)CC3)CC2)ccc1C#N.Cc1cc(NC2CCC(OCC(=O)N3CCC(c4ccc(C(C)(C)C)cc4)CC3)CC2)ccc1C#N.Cc1cc(NC2CCC(OCC(=O)NC3CCN(c4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)ccc1C#N.Cc1ccc(N2CCC(CNC(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1.[C-]#[N+]c1ccc(N2CCC(NC(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1C.[C-]#[N+]c1ccc(N2CCCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1C.

What is the InChIKey of 4-[[4-[2-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide;4-[[4-[2-[4-(4-isocyano-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile?

The InChIKey is NLFSFKZCMYSSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O2.C31H41N3O2.2C29H35N5O2.C29H38N4O2.C28H35N5O4/c1-24-21-31(12-11-29(24)22-34)35-30-13-15-32(16-14-30)38-23-33(37)36-19-17-28(18-20-36)27-9-7-26(8-10-27)25-5-3-2-4-6-25;1-22-19-28(10-7-25(22)20-32)33-27-11-13-29(14-12-27)36-21-30(35)34-17-15-24(16-18-34)23-5-8-26(9-6-23)31(2,3)4;1-21-17-25(6-5-23(21)19-30)32-24-7-10-27(11-8-24)36-20-29(35)34-14-4-13-33(15-16-34)26-9-12-28(31-3)22(2)18-26;1-20-16-25(5-4-22(20)18-30)32-23-6-9-27(10-7-23)36-19-29(35)33-24-12-14-34(15-13-24)26-8-11-28(31-3)21(2)17-26;1-21-3-9-27(10-4-21)33-15-13-23(14-16-33)19-31-29(34)20-35-28-11-7-25(8-12-28)32-26-6-5-24(18-30)22(2)17-26;1-19-15-24(4-3-21(19)17-29)30-22-5-8-26(9-6-22)37-18-28(34)31-23-11-13-32(14-12-23)25-7-10-27(33(35)36)20(2)16-25/h2-12,21,28,30,32,35H,13-20,23H2,1H3;5-10,19,24,27,29,33H,11-18,21H2,1-4H3;5-6,9,12,17-18,24,27,32H,4,7-8,10-11,13-16,20H2,1-2H3;4-5,8,11,16-17,23-24,27,32H,6-7,9-10,12-15,19H2,1-2H3,(H,33,35);3-6,9-10,17,23,25,28,32H,7-8,11-16,19-20H2,1-2H3,(H,31,34);3-4,7,10,15-16,22-23,26,30H,5-6,8-9,11-14,18H2,1-2H3,(H,31,34).

What are the key properties of 4-[[4-[2-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide;4-[[4-[2-[4-(4-isocyano-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile?

4-[[4-[2-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide;4-[[4-[2-[4-(4-isocyano-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile has a molecular weight of 2946.90 g/mol, XLogP of 33.00, 42 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide;2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide;4-[[4-[2-[4-(4-isocyano-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 159812723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).