2-amino-5-bromo-N,N-dimethylbenzamide;5-bromo-2-isocyanato-N,N-dimethylbenzamide;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[4-bromo-2-(dimethylcarbamoyl)phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;bis(tert-butyl N-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate);N'-methylethane-1,2-diamine;2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide

C112H162Br3F9N24O23S — CID 159551072

About 2-amino-5-bromo-N,N-dimethylbenzamide;5-bromo-2-isocyanato-N,N-dimethylbenzamide;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[4-bromo-2-(dimethylcarbamoyl)phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;bis(tert-butyl N-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate);N'-methylethane-1,2-diamine;2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide

2-amino-5-bromo-N,N-dimethylbenzamide;5-bromo-2-isocyanato-N,N-dimethylbenzamide;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[4-bromo-2-(dimethylcarbamoyl)phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;bis(tert-butyl N-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate);N'-methylethane-1,2-diamine;2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide (PubChem CID 159551072) has the molecular formula C112H162Br3F9N24O23S and a molecular weight of 2655.43 g/mol. Its IUPAC name is 2-amino-5-bromo-N,N-dimethylbenzamide;5-bromo-2-isocyanato-N,N-dimethylbenzamide;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[4-bromo-2-(dimethylcarbamoyl)phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;bis(tert-butyl N-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate);N'-methylethane-1,2-diamine;2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-amino-5-bromo-N,N-dimethylbenzamide;5-bromo-2-isocyanato-N,N-dimethylbenzamide;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[4-bromo-2-(dimethylcarbamoyl)phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;bis(tert-butyl N-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate);N'-methylethane-1,2-diamine;2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide
• PubChem CID: 159551072
• Molecular Formula: C112H162Br3F9N24O23S
• Molecular Weight: 2655.43 g/mol
• Exact Mass: 2650.94
• IUPAC Name: 2-amino-5-bromo-N,N-dimethylbenzamide;5-bromo-2-isocyanato-N,N-dimethylbenzamide;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[4-bromo-2-(dimethylcarbamoyl)phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;bis(tert-butyl N-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate);N'-methylethane-1,2-diamine;2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide
• SMILES: CN(C)C(=O)c1cc(Br)ccc1N.CN(C)C(=O)c1cc(Br)ccc1N=C=O.CN(C)C(=O)c1cc(Br)ccc1NC(=O)NCCN(C)C(=O)OC(C)(C)C.CN(CCN)C(=O)OC(C)(C)C.CN(CCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C.CN(CCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C.CNCCN.CNCCNC(=O)C(F)(F)F.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(NC(=O)NCCN(C)C(=O)OC(C)(C)C)c(C(=O)N(C)C)c3)cc12
• InChI: InChI=1S/C39H44N6O7S.C18H27BrN4O4.C10H9BrN2O2.2C10H17F3N2O3.C9H11BrN2O.C8H18N2O2.C5H9F3N2O.C3H10N2/c1-25-13-16-28(17-14-25)53(49,50)45-24-32(29-11-9-10-12-34(29)51-8)30-22-27(23-41-35(30)45)26-15-18-33(31(21-26)36(46)43(5)6)42-37(47)40-19-20-44(7)38(48)52-39(2,3)4;1-18(2,3)27-17(26)23(6)10-9-20-16(25)21-14-8-7-12(19)11-13(14)15(24)22(4)5;1-13(2)10(15)8-5-7(11)3-4-9(8)12-6-14;2*1-9(2,3)18-8(17)15(4)6-5-14-7(16)10(11,12)13;1-12(2)9(13)7-5-6(10)3-4-8(7)11;1-8(2,3)12-7(11)10(4)6-5-9;1-9-2-3-10-4(11)5(6,7)8;1-5-3-2-4/h9-18,21-24H,19-20H2,1-8H3,(H2,40,42,47);7-8,11H,9-10H2,1-6H3,(H2,20,21,25);3-5H,1-2H3;2*5-6H2,1-4H3,(H,14,16);3-5H,11H2,1-2H3;5-6,9H2,1-4H3;9H,2-3H2,1H3,(H,10,11);5H,2-4H2,1H3
• InChIKey: MFJWZGCOEJUCHV-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 591.24 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2655.43
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-N,N-dimethylbenzamide;5-bromo-2-isocyanato-N,N-dimethylbenzamide;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[4-bromo-2-(dimethylcarbamoyl)phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;bis(tert-butyl N-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate);N'-methylethane-1,2-diamine;2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide?

The IUPAC name of 2-amino-5-bromo-N,N-dimethylbenzamide;5-bromo-2-isocyanato-N,N-dimethylbenzamide;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[4-bromo-2-(dimethylcarbamoyl)phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;bis(tert-butyl N-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate);N'-methylethane-1,2-diamine;2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide (CID 159551072) is 2-amino-5-bromo-N,N-dimethylbenzamide;5-bromo-2-isocyanato-N,N-dimethylbenzamide;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[4-bromo-2-(dimethylcarbamoyl)phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;bis(tert-butyl N-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate);N'-methylethane-1,2-diamine;2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide.

What is the SMILES notation for 2-amino-5-bromo-N,N-dimethylbenzamide;5-bromo-2-isocyanato-N,N-dimethylbenzamide;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[4-bromo-2-(dimethylcarbamoyl)phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;bis(tert-butyl N-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate);N'-methylethane-1,2-diamine;2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide?

The canonical SMILES for 2-amino-5-bromo-N,N-dimethylbenzamide;5-bromo-2-isocyanato-N,N-dimethylbenzamide;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[4-bromo-2-(dimethylcarbamoyl)phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;bis(tert-butyl N-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate);N'-methylethane-1,2-diamine;2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide is CN(C)C(=O)c1cc(Br)ccc1N.CN(C)C(=O)c1cc(Br)ccc1N=C=O.CN(C)C(=O)c1cc(Br)ccc1NC(=O)NCCN(C)C(=O)OC(C)(C)C.CN(CCN)C(=O)OC(C)(C)C.CN(CCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C.CN(CCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C.CNCCN.CNCCNC(=O)C(F)(F)F.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(NC(=O)NCCN(C)C(=O)OC(C)(C)C)c(C(=O)N(C)C)c3)cc12.

What is the InChIKey of 2-amino-5-bromo-N,N-dimethylbenzamide;5-bromo-2-isocyanato-N,N-dimethylbenzamide;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[4-bromo-2-(dimethylcarbamoyl)phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;bis(tert-butyl N-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate);N'-methylethane-1,2-diamine;2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide?

The InChIKey is MFJWZGCOEJUCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N6O7S.C18H27BrN4O4.C10H9BrN2O2.2C10H17F3N2O3.C9H11BrN2O.C8H18N2O2.C5H9F3N2O.C3H10N2/c1-25-13-16-28(17-14-25)53(49,50)45-24-32(29-11-9-10-12-34(29)51-8)30-22-27(23-41-35(30)45)26-15-18-33(31(21-26)36(46)43(5)6)42-37(47)40-19-20-44(7)38(48)52-39(2,3)4;1-18(2,3)27-17(26)23(6)10-9-20-16(25)21-14-8-7-12(19)11-13(14)15(24)22(4)5;1-13(2)10(15)8-5-7(11)3-4-9(8)12-6-14;2*1-9(2,3)18-8(17)15(4)6-5-14-7(16)10(11,12)13;1-12(2)9(13)7-5-6(10)3-4-8(7)11;1-8(2,3)12-7(11)10(4)6-5-9;1-9-2-3-10-4(11)5(6,7)8;1-5-3-2-4/h9-18,21-24H,19-20H2,1-8H3,(H2,40,42,47);7-8,11H,9-10H2,1-6H3,(H2,20,21,25);3-5H,1-2H3;2*5-6H2,1-4H3,(H,14,16);3-5H,11H2,1-2H3;5-6,9H2,1-4H3;9H,2-3H2,1H3,(H,10,11);5H,2-4H2,1H3.

What are the key properties of 2-amino-5-bromo-N,N-dimethylbenzamide;5-bromo-2-isocyanato-N,N-dimethylbenzamide;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[4-bromo-2-(dimethylcarbamoyl)phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;bis(tert-butyl N-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate);N'-methylethane-1,2-diamine;2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide?

2-amino-5-bromo-N,N-dimethylbenzamide;5-bromo-2-isocyanato-N,N-dimethylbenzamide;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[4-bromo-2-(dimethylcarbamoyl)phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;bis(tert-butyl N-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate);N'-methylethane-1,2-diamine;2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide has a molecular weight of 2655.43 g/mol, XLogP of 16.53, 31 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-bromo-N,N-dimethylbenzamide;5-bromo-2-isocyanato-N,N-dimethylbenzamide;tert-butyl N-(2-aminoethyl)-N-methylcarbamate;tert-butyl N-[2-[[4-bromo-2-(dimethylcarbamoyl)phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;bis(tert-butyl N-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate);N'-methylethane-1,2-diamine;2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide is sourced from PubChem (CID 159551072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).