tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;N-ethyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N-ethyl-3-methyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile

C113H152FN21O12 — CID 159212341

About tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;N-ethyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N-ethyl-3-methyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile

tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;N-ethyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N-ethyl-3-methyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile (PubChem CID 159212341) has the molecular formula C113H152FN21O12 and a molecular weight of 2015.59 g/mol. Its IUPAC name is tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;N-ethyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N-ethyl-3-methyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile.

Molecular Properties

• Compound Name: tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;N-ethyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N-ethyl-3-methyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile
• PubChem CID: 159212341
• Molecular Formula: C113H152FN21O12
• Molecular Weight: 2015.59 g/mol
• Exact Mass: 2014.19
• IUPAC Name: tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;N-ethyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N-ethyl-3-methyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile
• SMILES: CCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.CCNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCCN43)CC2)c(C)c1.CCNC(=O)c1ccc(N2CCNCC2)c(C)c1.Cc1cc(C#N)ccc1F.Cc1cc(C#N)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.Cc1cc(C#N)ccc1N1CCNCC1.Cc1cc(C(=O)O)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C26H34N6O2.C19H29N3O3.C17H23N3O2.C17H24N2O4.C14H21N3O.C12H15N3.C8H6FN/c1-3-27-25(33)20-7-8-22(18(2)14-20)31-12-10-30(11-13-31)17-19-15-21-24(28-16-19)32-9-5-4-6-23(32)26(34)29-21;1-6-20-17(23)15-7-8-16(14(2)13-15)21-9-11-22(12-10-21)18(24)25-19(3,4)5;1-13-11-14(12-18)5-6-15(13)19-7-9-20(10-8-19)16(21)22-17(2,3)4;1-12-11-13(15(20)21)5-6-14(12)18-7-9-19(10-8-18)16(22)23-17(2,3)4;1-3-16-14(18)12-4-5-13(11(2)10-12)17-8-6-15-7-9-17;1-10-8-11(9-13)2-3-12(10)15-6-4-14-5-7-15;1-6-4-7(5-10)2-3-8(6)9/h7-8,14-16,23H,3-6,9-13,17H2,1-2H3,(H,27,33)(H,29,34);7-8,13H,6,9-12H2,1-5H3,(H,20,23);5-6,11H,7-10H2,1-4H3;5-6,11H,7-10H2,1-4H3,(H,20,21);4-5,10,15H,3,6-9H2,1-2H3,(H,16,18);2-3,8,14H,4-7H2,1H3;2-4H,1H3/t23-;;;;;;/m0....../s1
• InChIKey: KQQMHDYHPZHHTL-CWAHAORJSA-N
• XLogP: 15.69
• TPSA: 376.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2015.59
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;N-ethyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N-ethyl-3-methyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile?

The IUPAC name of tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;N-ethyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N-ethyl-3-methyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile (CID 159212341) is tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;N-ethyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N-ethyl-3-methyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile.

What is the SMILES notation for tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;N-ethyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N-ethyl-3-methyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile?

The canonical SMILES for tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;N-ethyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N-ethyl-3-methyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile is CCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.CCNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCCN43)CC2)c(C)c1.CCNC(=O)c1ccc(N2CCNCC2)c(C)c1.Cc1cc(C#N)ccc1F.Cc1cc(C#N)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.Cc1cc(C#N)ccc1N1CCNCC1.Cc1cc(C(=O)O)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;N-ethyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N-ethyl-3-methyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile?

The InChIKey is KQQMHDYHPZHHTL-CWAHAORJSA-N. The full InChI is InChI=1S/C26H34N6O2.C19H29N3O3.C17H23N3O2.C17H24N2O4.C14H21N3O.C12H15N3.C8H6FN/c1-3-27-25(33)20-7-8-22(18(2)14-20)31-12-10-30(11-13-31)17-19-15-21-24(28-16-19)32-9-5-4-6-23(32)26(34)29-21;1-6-20-17(23)15-7-8-16(14(2)13-15)21-9-11-22(12-10-21)18(24)25-19(3,4)5;1-13-11-14(12-18)5-6-15(13)19-7-9-20(10-8-19)16(21)22-17(2,3)4;1-12-11-13(15(20)21)5-6-14(12)18-7-9-19(10-8-18)16(22)23-17(2,3)4;1-3-16-14(18)12-4-5-13(11(2)10-12)17-8-6-15-7-9-17;1-10-8-11(9-13)2-3-12(10)15-6-4-14-5-7-15;1-6-4-7(5-10)2-3-8(6)9/h7-8,14-16,23H,3-6,9-13,17H2,1-2H3,(H,27,33)(H,29,34);7-8,13H,6,9-12H2,1-5H3,(H,20,23);5-6,11H,7-10H2,1-4H3;5-6,11H,7-10H2,1-4H3,(H,20,21);4-5,10,15H,3,6-9H2,1-2H3,(H,16,18);2-3,8,14H,4-7H2,1H3;2-4H,1H3/t23-;;;;;;/m0....../s1.

What are the key properties of tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;N-ethyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N-ethyl-3-methyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile?

tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;N-ethyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N-ethyl-3-methyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile has a molecular weight of 2015.59 g/mol, XLogP of 15.69, 15 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;N-ethyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N-ethyl-3-methyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 159212341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).