tert-butyl N-[8-[[4-[[4-(3-chloropropylcarbamoyl)phenyl]methyl]-6-ethoxy-1,3,5-triazin-2-yl]amino]octyl]carbamate;3-chloropropan-1-amine;4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoic acid;methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate

C85H133Cl2N17O14 — CID 159916670

IUPACtert-butyl N-[8-[[4-[[4-(3-chloropropylcarbamoyl)phenyl]methyl]-6-ethoxy-1,3,5-triazin-2-yl]amino]octyl]carbamate;3-chloropropan-1-amine;4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoic acid;methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate
SMILESCCOc1nc(Cc2ccc(C(=O)NCCCCl)cc2)nc(NCCCCCCCCNC(=O)OC(C)(C)C)n1.CCOc1nc(Cc2ccc(C(=O)O)cc2)nc(NCCCCCCCCNC(=O)OC(C)(C)C)n1.CCOc1nc(Cc2ccc(C(=O)OC)cc2)nc(NCCCCCCCCNC(=O)OC(C)(C)C)n1.NCCCCl
InChIInChI=1S/C29H45ClN6O4.C27H41N5O5.C26H39N5O5.C3H8ClN/c1-5-39-27-35-24(21-22-13-15-23(16-14-22)25(37)31-20-12-17-30)34-26(36-27)32-18-10-8-6-7-9-11-19-33-28(38)40-29(2,3)4;1-6-36-25-31-22(19-20-13-15-21(16-14-20)23(33)35-5)30-24(32-25)28-17-11-9-7-8-10-12-18-29-26(34)37-27(2,3)4;1-5-35-24-30-21(18-19-12-14-20(15-13-19)22(32)33)29-23(31-24)27-16-10-8-6-7-9-11-17-28-25(34)36-26(2,3)4;4-2-1-3-5/h13-16H,5-12,17-21H2,1-4H3,(H,31,37)(H,33,38)(H,32,34,35,36);13-16H,6-12,17-19H2,1-5H3,(H,29,34)(H,28,30,31,32);12-15H,5-11,16-18H2,1-4H3,(H,28,34)(H,32,33)(H,27,29,30,31);1-3,5H2
InChIKeyNXWGSXYIDCWXMP-UHFFFAOYSA-N
MW1688.01 g/mol
LogP15.83
Rot. Bonds50

About tert-butyl N-[8-[[4-[[4-(3-chloropropylcarbamoyl)phenyl]methyl]-6-ethoxy-1,3,5-triazin-2-yl]amino]octyl]carbamate;3-chloropropan-1-amine;4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoic acid;methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate

tert-butyl N-[8-[[4-[[4-(3-chloropropylcarbamoyl)phenyl]methyl]-6-ethoxy-1,3,5-triazin-2-yl]amino]octyl]carbamate;3-chloropropan-1-amine;4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoic acid;methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate (PubChem CID 159916670) has the molecular formula C85H133Cl2N17O14 and a molecular weight of 1688.01 g/mol. Its IUPAC name is tert-butyl N-[8-[[4-[[4-(3-chloropropylcarbamoyl)phenyl]methyl]-6-ethoxy-1,3,5-triazin-2-yl]amino]octyl]carbamate;3-chloropropan-1-amine;4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoic acid;methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl N-[8-[[4-[[4-(3-chloropropylcarbamoyl)phenyl]methyl]-6-ethoxy-1,3,5-triazin-2-yl]amino]octyl]carbamate;3-chloropropan-1-amine;4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoic acid;methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate
PubChem CID159916670
Molecular FormulaC85H133Cl2N17O14
Molecular Weight1688.01 g/mol
Exact Mass1685.96
IUPAC Nametert-butyl N-[8-[[4-[[4-(3-chloropropylcarbamoyl)phenyl]methyl]-6-ethoxy-1,3,5-triazin-2-yl]amino]octyl]carbamate;3-chloropropan-1-amine;4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoic acid;methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate
SMILESCCOc1nc(Cc2ccc(C(=O)NCCCCl)cc2)nc(NCCCCCCCCNC(=O)OC(C)(C)C)n1.CCOc1nc(Cc2ccc(C(=O)O)cc2)nc(NCCCCCCCCNC(=O)OC(C)(C)C)n1.CCOc1nc(Cc2ccc(C(=O)OC)cc2)nc(NCCCCCCCCNC(=O)OC(C)(C)C)n1.NCCCCl
InChIInChI=1S/C29H45ClN6O4.C27H41N5O5.C26H39N5O5.C3H8ClN/c1-5-39-27-35-24(21-22-13-15-23(16-14-22)25(37)31-20-12-17-30)34-26(36-27)32-18-10-8-6-7-9-11-19-33-28(38)40-29(2,3)4;1-6-36-25-31-22(19-20-13-15-21(16-14-20)23(33)35-5)30-24(32-25)28-17-11-9-7-8-10-12-18-29-26(34)37-27(2,3)4;1-5-35-24-30-21(18-19-12-14-20(15-13-19)22(32)33)29-23(31-24)27-16-10-8-6-7-9-11-17-28-25(34)36-26(2,3)4;4-2-1-3-5/h13-16H,5-12,17-21H2,1-4H3,(H,31,37)(H,33,38)(H,32,34,35,36);13-16H,6-12,17-19H2,1-5H3,(H,29,34)(H,28,30,31,32);12-15H,5-11,16-18H2,1-4H3,(H,28,34)(H,32,33)(H,27,29,30,31);1-3,5H2
InChIKeyNXWGSXYIDCWXMP-UHFFFAOYSA-N
XLogP15.83
TPSA413.50 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds50
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001688.01
LogP ≤ 515.83
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze tert-butyl N-[8-[[4-[[4-(3-chloropropylcarbamoyl)phenyl]methyl]-6-ethoxy-1,3,5-triazin-2-yl]amino]octyl]carbamate;3-chloropropan-1-amine;4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoic acid;methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[[4-[[4-(3-chloropropylcarbamoyl)phenyl]methyl]-6-ethoxy-1,3,5-triazin-2-yl]amino]octyl]carbamate;3-chloropropan-1-amine;4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoic acid;methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate?
The IUPAC name of tert-butyl N-[8-[[4-[[4-(3-chloropropylcarbamoyl)phenyl]methyl]-6-ethoxy-1,3,5-triazin-2-yl]amino]octyl]carbamate;3-chloropropan-1-amine;4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoic acid;methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate (CID 159916670) is tert-butyl N-[8-[[4-[[4-(3-chloropropylcarbamoyl)phenyl]methyl]-6-ethoxy-1,3,5-triazin-2-yl]amino]octyl]carbamate;3-chloropropan-1-amine;4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoic acid;methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl N-[8-[[4-[[4-(3-chloropropylcarbamoyl)phenyl]methyl]-6-ethoxy-1,3,5-triazin-2-yl]amino]octyl]carbamate;3-chloropropan-1-amine;4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoic acid;methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate?
The canonical SMILES for tert-butyl N-[8-[[4-[[4-(3-chloropropylcarbamoyl)phenyl]methyl]-6-ethoxy-1,3,5-triazin-2-yl]amino]octyl]carbamate;3-chloropropan-1-amine;4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoic acid;methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate is CCOc1nc(Cc2ccc(C(=O)NCCCCl)cc2)nc(NCCCCCCCCNC(=O)OC(C)(C)C)n1.CCOc1nc(Cc2ccc(C(=O)O)cc2)nc(NCCCCCCCCNC(=O)OC(C)(C)C)n1.CCOc1nc(Cc2ccc(C(=O)OC)cc2)nc(NCCCCCCCCNC(=O)OC(C)(C)C)n1.NCCCCl.
What is the InChIKey of tert-butyl N-[8-[[4-[[4-(3-chloropropylcarbamoyl)phenyl]methyl]-6-ethoxy-1,3,5-triazin-2-yl]amino]octyl]carbamate;3-chloropropan-1-amine;4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoic acid;methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate?
The InChIKey is NXWGSXYIDCWXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45ClN6O4.C27H41N5O5.C26H39N5O5.C3H8ClN/c1-5-39-27-35-24(21-22-13-15-23(16-14-22)25(37)31-20-12-17-30)34-26(36-27)32-18-10-8-6-7-9-11-19-33-28(38)40-29(2,3)4;1-6-36-25-31-22(19-20-13-15-21(16-14-20)23(33)35-5)30-24(32-25)28-17-11-9-7-8-10-12-18-29-26(34)37-27(2,3)4;1-5-35-24-30-21(18-19-12-14-20(15-13-19)22(32)33)29-23(31-24)27-16-10-8-6-7-9-11-17-28-25(34)36-26(2,3)4;4-2-1-3-5/h13-16H,5-12,17-21H2,1-4H3,(H,31,37)(H,33,38)(H,32,34,35,36);13-16H,6-12,17-19H2,1-5H3,(H,29,34)(H,28,30,31,32);12-15H,5-11,16-18H2,1-4H3,(H,28,34)(H,32,33)(H,27,29,30,31);1-3,5H2.
What are the key properties of tert-butyl N-[8-[[4-[[4-(3-chloropropylcarbamoyl)phenyl]methyl]-6-ethoxy-1,3,5-triazin-2-yl]amino]octyl]carbamate;3-chloropropan-1-amine;4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoic acid;methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate?
tert-butyl N-[8-[[4-[[4-(3-chloropropylcarbamoyl)phenyl]methyl]-6-ethoxy-1,3,5-triazin-2-yl]amino]octyl]carbamate;3-chloropropan-1-amine;4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoic acid;methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate has a molecular weight of 1688.01 g/mol, XLogP of 15.83, 50 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-[[4-[[4-(3-chloropropylcarbamoyl)phenyl]methyl]-6-ethoxy-1,3,5-triazin-2-yl]amino]octyl]carbamate;3-chloropropan-1-amine;4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoic acid;methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate is sourced from PubChem (CID 159916670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).