tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile;piperazine

C124H159FN26O14 — CID 158581754

IUPACtert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile;piperazine
SMILESC1CNCCN1.CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(C)c1.CNC(=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.O=c1[nH]c2cc(CO)cnc2c2cccn12
InChIInChI=1S/C24H26N6O2.C18H27N3O3.C17H23N3O2.C17H24N2O4.C13H19N3O.C12H15N3.C11H9N3O2.C8H6FN.C4H10N2/c1-16-12-18(23(31)25-2)5-6-20(16)29-10-8-28(9-11-29)15-17-13-19-22(26-14-17)21-4-3-7-30(21)24(32)27-19;1-13-12-14(16(22)19-5)6-7-15(13)20-8-10-21(11-9-20)17(23)24-18(2,3)4;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;1-10-9-11(13(17)14-2)3-4-12(10)16-7-5-15-6-8-16;1-10-8-11(9-13)2-3-12(10)15-6-4-14-5-7-15;15-6-7-4-8-10(12-5-7)9-2-1-3-14(9)11(16)13-8;1-6-4-7(5-10)2-3-8(6)9;1-2-6-4-3-5-1/h3-7,12-14H,8-11,15H2,1-2H3,(H,25,31)(H,27,32);6-7,12H,8-11H2,1-5H3,(H,19,22);5-6,11H,7-10H2,1-4H3;5-6,11H,7-10H2,1-4H3,(H,20,21);3-4,9,15H,5-8H2,1-2H3,(H,14,17);2-3,8,14H,4-7H2,1H3;1-5,15H,6H2,(H,13,16);2-4H,1H3;5-6H,1-4H2
InChIKeyHTIJHYZUPZQDGQ-UHFFFAOYSA-N
MW2256.80 g/mol
LogP14.15
Rot. Bonds13

About tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile;piperazine

tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile;piperazine (PubChem CID 158581754) has the molecular formula C124H159FN26O14 and a molecular weight of 2256.80 g/mol. Its IUPAC name is tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile;piperazine.

Molecular Properties

Compound Nametert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile;piperazine
PubChem CID158581754
Molecular FormulaC124H159FN26O14
Molecular Weight2256.80 g/mol
Exact Mass2255.25
IUPAC Nametert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile;piperazine
SMILESC1CNCCN1.CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(C)c1.CNC(=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.O=c1[nH]c2cc(CO)cnc2c2cccn12
InChIInChI=1S/C24H26N6O2.C18H27N3O3.C17H23N3O2.C17H24N2O4.C13H19N3O.C12H15N3.C11H9N3O2.C8H6FN.C4H10N2/c1-16-12-18(23(31)25-2)5-6-20(16)29-10-8-28(9-11-29)15-17-13-19-22(26-14-17)21-4-3-7-30(21)24(32)27-19;1-13-12-14(16(22)19-5)6-7-15(13)20-8-10-21(11-9-20)17(23)24-18(2,3)4;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;1-10-9-11(13(17)14-2)3-4-12(10)16-7-5-15-6-8-16;1-10-8-11(9-13)2-3-12(10)15-6-4-14-5-7-15;15-6-7-4-8-10(12-5-7)9-2-1-3-14(9)11(16)13-8;1-6-4-7(5-10)2-3-8(6)9;1-2-6-4-3-5-1/h3-7,12-14H,8-11,15H2,1-2H3,(H,25,31)(H,27,32);6-7,12H,8-11H2,1-5H3,(H,19,22);5-6,11H,7-10H2,1-4H3;5-6,11H,7-10H2,1-4H3,(H,20,21);3-4,9,15H,5-8H2,1-2H3,(H,14,17);2-3,8,14H,4-7H2,1H3;1-5,15H,6H2,(H,13,16);2-4H,1H3;5-6H,1-4H2
InChIKeyHTIJHYZUPZQDGQ-UHFFFAOYSA-N
XLogP14.15
TPSA475.94 Ų
H-Bond Donors11
H-Bond Acceptors31
Rotatable Bonds13
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002256.80
LogP ≤ 514.15
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile;piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile;piperazine?
The IUPAC name of tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile;piperazine (CID 158581754) is tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile;piperazine.
What is the SMILES notation for tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile;piperazine?
The canonical SMILES for tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile;piperazine is C1CNCCN1.CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(C)c1.CNC(=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.O=c1[nH]c2cc(CO)cnc2c2cccn12.
What is the InChIKey of tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile;piperazine?
The InChIKey is HTIJHYZUPZQDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2.C18H27N3O3.C17H23N3O2.C17H24N2O4.C13H19N3O.C12H15N3.C11H9N3O2.C8H6FN.C4H10N2/c1-16-12-18(23(31)25-2)5-6-20(16)29-10-8-28(9-11-29)15-17-13-19-22(26-14-17)21-4-3-7-30(21)24(32)27-19;1-13-12-14(16(22)19-5)6-7-15(13)20-8-10-21(11-9-20)17(23)24-18(2,3)4;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;1-10-9-11(13(17)14-2)3-4-12(10)16-7-5-15-6-8-16;1-10-8-11(9-13)2-3-12(10)15-6-4-14-5-7-15;15-6-7-4-8-10(12-5-7)9-2-1-3-14(9)11(16)13-8;1-6-4-7(5-10)2-3-8(6)9;1-2-6-4-3-5-1/h3-7,12-14H,8-11,15H2,1-2H3,(H,25,31)(H,27,32);6-7,12H,8-11H2,1-5H3,(H,19,22);5-6,11H,7-10H2,1-4H3;5-6,11H,7-10H2,1-4H3,(H,20,21);3-4,9,15H,5-8H2,1-2H3,(H,14,17);2-3,8,14H,4-7H2,1H3;1-5,15H,6H2,(H,13,16);2-4H,1H3;5-6H,1-4H2.
What are the key properties of tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile;piperazine?
tert-butyl 4-(4-cyano-2-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile;piperazine has a molecular weight of 2256.80 g/mol, XLogP of 14.15, 13 rotatable bonds, 11 hydrogen bond donors, and 31 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-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;4-fluoro-3-methylbenzonitrile;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-methyl-4-piperazin-1-ylbenzonitrile;piperazine is sourced from PubChem (CID 158581754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).