N-(4-aminobutyl)-4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzamide;4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[[4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one

C114H146Br3F3N24O17 — CID 161230603

About N-(4-aminobutyl)-4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzamide;4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[[4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one

N-(4-aminobutyl)-4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzamide;4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[[4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one (PubChem CID 161230603) has the molecular formula C114H146Br3F3N24O17 and a molecular weight of 2421.28 g/mol. Its IUPAC name is N-(4-aminobutyl)-4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzamide;4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[[4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one.

Molecular Properties

• Compound Name: N-(4-aminobutyl)-4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzamide;4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[[4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one
• PubChem CID: 161230603
• Molecular Formula: C114H146Br3F3N24O17
• Molecular Weight: 2421.28 g/mol
• Exact Mass: 2416.88
• IUPAC Name: N-(4-aminobutyl)-4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzamide;4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[[4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one
• SMILES: CC(C)(C)OC(=O)NCCCCN.CCOc1nc(Cc2ccc(C(=O)NCCCCN)cc2)nc(NCc2ccc(OCCBr)cc2)n1.CCOc1nc(Cc2ccc(C(=O)NCCCCNC(=O)OC(C)(C)C)cc2)nc(NCc2ccc(OCCBr)cc2)n1.CCOc1nc(Cc2ccc(C(=O)O)cc2)nc(NCc2ccc(OCCBr)cc2)n1.O=C1NCCCCNCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc1cc2
• InChI: InChI=1S/C31H41BrN6O5.C26H33BrN6O3.C26H29F3N6O3.C22H23BrN4O4.C9H20N2O2/c1-5-41-29-37-26(36-28(38-29)35-21-23-10-14-25(15-11-23)42-19-16-32)20-22-8-12-24(13-9-22)27(39)33-17-6-7-18-34-30(40)43-31(2,3)4;1-2-35-26-32-23(17-19-5-9-21(10-6-19)24(34)29-15-4-3-14-28)31-25(33-26)30-18-20-7-11-22(12-8-20)36-16-13-27;27-26(28,29)17-38-25-34-22-15-18-3-7-20(8-4-18)23(36)31-12-2-1-11-30-13-14-37-21-9-5-19(6-10-21)16-32-24(33-22)35-25;1-2-30-22-26-19(13-15-3-7-17(8-4-15)20(28)29)25-21(27-22)24-14-16-5-9-18(10-6-16)31-12-11-23;1-9(2,3)13-8(12)11-7-5-4-6-10/h8-15H,5-7,16-21H2,1-4H3,(H,33,39)(H,34,40)(H,35,36,37,38);5-12H,2-4,13-18,28H2,1H3,(H,29,34)(H,30,31,32,33);3-10,30H,1-2,11-17H2,(H,31,36)(H,32,33,34,35);3-10H,2,11-14H2,1H3,(H,28,29)(H,24,25,26,27);4-7,10H2,1-3H3,(H,11,12)
• InChIKey: UYRYJBJDHIQZAT-UHFFFAOYSA-N
• XLogP: 17.70
• TPSA: 541.97 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 35
• Rotatable Bonds: 48
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2421.28
LogP ≤ 5	17.70
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzamide;4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[[4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one?

The IUPAC name of N-(4-aminobutyl)-4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzamide;4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[[4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one (CID 161230603) is N-(4-aminobutyl)-4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzamide;4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[[4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one.

What is the SMILES notation for N-(4-aminobutyl)-4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzamide;4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[[4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one?

The canonical SMILES for N-(4-aminobutyl)-4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzamide;4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[[4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one is CC(C)(C)OC(=O)NCCCCN.CCOc1nc(Cc2ccc(C(=O)NCCCCN)cc2)nc(NCc2ccc(OCCBr)cc2)n1.CCOc1nc(Cc2ccc(C(=O)NCCCCNC(=O)OC(C)(C)C)cc2)nc(NCc2ccc(OCCBr)cc2)n1.CCOc1nc(Cc2ccc(C(=O)O)cc2)nc(NCc2ccc(OCCBr)cc2)n1.O=C1NCCCCNCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc1cc2.

What is the InChIKey of N-(4-aminobutyl)-4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzamide;4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[[4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one?

The InChIKey is UYRYJBJDHIQZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41BrN6O5.C26H33BrN6O3.C26H29F3N6O3.C22H23BrN4O4.C9H20N2O2/c1-5-41-29-37-26(36-28(38-29)35-21-23-10-14-25(15-11-23)42-19-16-32)20-22-8-12-24(13-9-22)27(39)33-17-6-7-18-34-30(40)43-31(2,3)4;1-2-35-26-32-23(17-19-5-9-21(10-6-19)24(34)29-15-4-3-14-28)31-25(33-26)30-18-20-7-11-22(12-8-20)36-16-13-27;27-26(28,29)17-38-25-34-22-15-18-3-7-20(8-4-18)23(36)31-12-2-1-11-30-13-14-37-21-9-5-19(6-10-21)16-32-24(33-22)35-25;1-2-30-22-26-19(13-15-3-7-17(8-4-15)20(28)29)25-21(27-22)24-14-16-5-9-18(10-6-16)31-12-11-23;1-9(2,3)13-8(12)11-7-5-4-6-10/h8-15H,5-7,16-21H2,1-4H3,(H,33,39)(H,34,40)(H,35,36,37,38);5-12H,2-4,13-18,28H2,1H3,(H,29,34)(H,30,31,32,33);3-10,30H,1-2,11-17H2,(H,31,36)(H,32,33,34,35);3-10H,2,11-14H2,1H3,(H,28,29)(H,24,25,26,27);4-7,10H2,1-3H3,(H,11,12).

What are the key properties of N-(4-aminobutyl)-4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzamide;4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[[4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one?

N-(4-aminobutyl)-4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzamide;4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[[4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one has a molecular weight of 2421.28 g/mol, XLogP of 17.70, 48 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminobutyl)-4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzamide;4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[[4-[[4-[[4-(2-bromoethoxy)phenyl]methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one is sourced from PubChem (CID 161230603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).