tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;ethanamine;N-ethyl-3-methyl-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-ethyl-3-methyl-4-piperazin-1-ylbenzamide;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

C88H118N18O12 — CID 159792857

IUPACtert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;ethanamine;N-ethyl-3-methyl-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-ethyl-3-methyl-4-piperazin-1-ylbenzamide;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
SMILESCCN.CCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.CCNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(C)c1.CCNC(=O)c1ccc(N2CCNCC2)c(C)c1.Cc1cc(C(=O)O)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.O=c1[nH]c2cc(CO)cnc2c2cccn12
InChIInChI=1S/C25H28N6O2.C19H29N3O3.C17H24N2O4.C14H21N3O.C11H9N3O2.C2H7N/c1-3-26-24(32)19-6-7-21(17(2)13-19)30-11-9-29(10-12-30)16-18-14-20-23(27-15-18)22-5-4-8-31(22)25(33)28-20;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;1-12-11-13(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;15-6-7-4-8-10(12-5-7)9-2-1-3-14(9)11(16)13-8;1-2-3/h4-8,13-15H,3,9-12,16H2,1-2H3,(H,26,32)(H,28,33);7-8,13H,6,9-12H2,1-5H3,(H,20,23);5-6,11H,7-10H2,1-4H3,(H,20,21);4-5,10,15H,3,6-9H2,1-2H3,(H,16,18);1-5,15H,6H2,(H,13,16);2-3H2,1H3
InChIKeyNIUDZCRVRJDQND-UHFFFAOYSA-N
MW1620.03 g/mol
LogP9.90
Rot. Bonds14

About tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;ethanamine;N-ethyl-3-methyl-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-ethyl-3-methyl-4-piperazin-1-ylbenzamide;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

tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;ethanamine;N-ethyl-3-methyl-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-ethyl-3-methyl-4-piperazin-1-ylbenzamide;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 (PubChem CID 159792857) has the molecular formula C88H118N18O12 and a molecular weight of 1620.03 g/mol. Its IUPAC name is tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;ethanamine;N-ethyl-3-methyl-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-ethyl-3-methyl-4-piperazin-1-ylbenzamide;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.

Molecular Properties

Compound Nametert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;ethanamine;N-ethyl-3-methyl-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-ethyl-3-methyl-4-piperazin-1-ylbenzamide;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
PubChem CID159792857
Molecular FormulaC88H118N18O12
Molecular Weight1620.03 g/mol
Exact Mass1618.92
IUPAC Nametert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;ethanamine;N-ethyl-3-methyl-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-ethyl-3-methyl-4-piperazin-1-ylbenzamide;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
SMILESCCN.CCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.CCNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(C)c1.CCNC(=O)c1ccc(N2CCNCC2)c(C)c1.Cc1cc(C(=O)O)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.O=c1[nH]c2cc(CO)cnc2c2cccn12
InChIInChI=1S/C25H28N6O2.C19H29N3O3.C17H24N2O4.C14H21N3O.C11H9N3O2.C2H7N/c1-3-26-24(32)19-6-7-21(17(2)13-19)30-11-9-29(10-12-30)16-18-14-20-23(27-15-18)22-5-4-8-31(22)25(33)28-20;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;1-12-11-13(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;15-6-7-4-8-10(12-5-7)9-2-1-3-14(9)11(16)13-8;1-2-3/h4-8,13-15H,3,9-12,16H2,1-2H3,(H,26,32)(H,28,33);7-8,13H,6,9-12H2,1-5H3,(H,20,23);5-6,11H,7-10H2,1-4H3,(H,20,21);4-5,10,15H,3,6-9H2,1-2H3,(H,16,18);1-5,15H,6H2,(H,13,16);2-3H2,1H3
InChIKeyNIUDZCRVRJDQND-UHFFFAOYSA-N
XLogP9.90
TPSA358.48 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001620.03
LogP ≤ 59.90
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Analyze tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;ethanamine;N-ethyl-3-methyl-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-ethyl-3-methyl-4-piperazin-1-ylbenzamide;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 with MolForge

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Related Compounds

tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-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,3-dimethyl-4-piperazin-1-ylbenzamide;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 159649330
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
2-chloro-5-(dimethylamino)-N-methyl-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-chloro-N-methyl-3-(methylamino)-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
CID 87207067
3-chloro-5-(dimethylamino)-N-methyl-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
CID 50915963
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
N-ethyl-3-methyl-4-pyrrolidin-1-ylbenzamide
CID 168512289
tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67401213
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;methane;5-methyl-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;5-methyl-3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]-1,3-benzoxazol-2-one
CID 160612818
N-ethyl-3-methyl-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide
CID 154584559
N-cyclopropyl-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
CID 46864565
tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
CID 157205694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;ethanamine;N-ethyl-3-methyl-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-ethyl-3-methyl-4-piperazin-1-ylbenzamide;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?
The IUPAC name of tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;ethanamine;N-ethyl-3-methyl-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-ethyl-3-methyl-4-piperazin-1-ylbenzamide;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 (CID 159792857) is tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;ethanamine;N-ethyl-3-methyl-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-ethyl-3-methyl-4-piperazin-1-ylbenzamide;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.
What is the SMILES notation for tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;ethanamine;N-ethyl-3-methyl-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-ethyl-3-methyl-4-piperazin-1-ylbenzamide;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?
The canonical SMILES for tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;ethanamine;N-ethyl-3-methyl-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-ethyl-3-methyl-4-piperazin-1-ylbenzamide;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 is CCN.CCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.CCNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(C)c1.CCNC(=O)c1ccc(N2CCNCC2)c(C)c1.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-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;ethanamine;N-ethyl-3-methyl-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-ethyl-3-methyl-4-piperazin-1-ylbenzamide;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?
The InChIKey is NIUDZCRVRJDQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2.C19H29N3O3.C17H24N2O4.C14H21N3O.C11H9N3O2.C2H7N/c1-3-26-24(32)19-6-7-21(17(2)13-19)30-11-9-29(10-12-30)16-18-14-20-23(27-15-18)22-5-4-8-31(22)25(33)28-20;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;1-12-11-13(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;15-6-7-4-8-10(12-5-7)9-2-1-3-14(9)11(16)13-8;1-2-3/h4-8,13-15H,3,9-12,16H2,1-2H3,(H,26,32)(H,28,33);7-8,13H,6,9-12H2,1-5H3,(H,20,23);5-6,11H,7-10H2,1-4H3,(H,20,21);4-5,10,15H,3,6-9H2,1-2H3,(H,16,18);1-5,15H,6H2,(H,13,16);2-3H2,1H3.
What are the key properties of tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;ethanamine;N-ethyl-3-methyl-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-ethyl-3-methyl-4-piperazin-1-ylbenzamide;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?
tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;ethanamine;N-ethyl-3-methyl-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-ethyl-3-methyl-4-piperazin-1-ylbenzamide;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 has a molecular weight of 1620.03 g/mol, XLogP of 9.90, 14 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;ethanamine;N-ethyl-3-methyl-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-ethyl-3-methyl-4-piperazin-1-ylbenzamide;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 is sourced from PubChem (CID 159792857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).