4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(naphthalen-1-ylmethyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one

C111H117Cl6F3N12O10 — CID 158729066

About 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(naphthalen-1-ylmethyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one

4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(naphthalen-1-ylmethyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one (PubChem CID 158729066) has the molecular formula C111H117Cl6F3N12O10 and a molecular weight of 2048.94 g/mol. Its IUPAC name is 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(naphthalen-1-ylmethyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one.

Molecular Properties

• Compound Name: 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(naphthalen-1-ylmethyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one
• PubChem CID: 158729066
• Molecular Formula: C111H117Cl6F3N12O10
• Molecular Weight: 2048.94 g/mol
• Exact Mass: 2044.71
• IUPAC Name: 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(naphthalen-1-ylmethyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one
• SMILES: CC(=O)CC(NCC1CCCCC1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(Cl)c(Cl)c1.CC(=O)CC(NCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCc1ccc(OC(F)(F)F)cc1.CC(=O)CC(NCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1cccc2ccccc12
• InChI: InChI=1S/C39H38Cl2N4O3.C37H37Cl2F3N4O4.C35H42Cl2N4O3/c1-26(48)21-36(42-24-27-9-15-34(40)35(41)22-27)30-12-16-38-37(23-30)43-39(29-10-13-32(14-11-29)44(17-19-46)18-20-47)45(38)25-31-7-4-6-28-5-2-3-8-33(28)31;1-24(49)20-33(43-23-26-4-12-31(38)32(39)21-26)28-7-13-35-34(22-28)44-36(27-5-8-29(9-6-27)45(16-18-47)17-19-48)46(35)15-14-25-2-10-30(11-3-25)50-37(40,41)42;1-24(44)19-32(38-22-25-5-3-2-4-6-25)28-10-14-34-33(21-28)39-35(41(34)23-26-7-13-30(36)31(37)20-26)27-8-11-29(12-9-27)40(15-17-42)16-18-43/h2-16,22-23,36,42,46-47H,17-21,24-25H2,1H3;2-13,21-22,33,43,47-48H,14-20,23H2,1H3;7-14,20-21,25,32,38,42-43H,2-6,15-19,22-23H2,1H3
• InChIKey: IKWJJLWLBKUYEV-UHFFFAOYSA-N
• XLogP: 22.60
• TPSA: 281.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 44
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2048.94
LogP ≤ 5	22.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(naphthalen-1-ylmethyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one?

The IUPAC name of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(naphthalen-1-ylmethyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one (CID 158729066) is 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(naphthalen-1-ylmethyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one.

What is the SMILES notation for 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(naphthalen-1-ylmethyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one?

The canonical SMILES for 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(naphthalen-1-ylmethyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one is CC(=O)CC(NCC1CCCCC1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(Cl)c(Cl)c1.CC(=O)CC(NCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCc1ccc(OC(F)(F)F)cc1.CC(=O)CC(NCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1cccc2ccccc12.

What is the InChIKey of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(naphthalen-1-ylmethyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one?

The InChIKey is IKWJJLWLBKUYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38Cl2N4O3.C37H37Cl2F3N4O4.C35H42Cl2N4O3/c1-26(48)21-36(42-24-27-9-15-34(40)35(41)22-27)30-12-16-38-37(23-30)43-39(29-10-13-32(14-11-29)44(17-19-46)18-20-47)45(38)25-31-7-4-6-28-5-2-3-8-33(28)31;1-24(49)20-33(43-23-26-4-12-31(38)32(39)21-26)28-7-13-35-34(22-28)44-36(27-5-8-29(9-6-27)45(16-18-47)17-19-48)46(35)15-14-25-2-10-30(11-3-25)50-37(40,41)42;1-24(44)19-32(38-22-25-5-3-2-4-6-25)28-10-14-34-33(21-28)39-35(41(34)23-26-7-13-30(36)31(37)20-26)27-8-11-29(12-9-27)40(15-17-42)16-18-43/h2-16,22-23,36,42,46-47H,17-21,24-25H2,1H3;2-13,21-22,33,43,47-48H,14-20,23H2,1H3;7-14,20-21,25,32,38,42-43H,2-6,15-19,22-23H2,1H3.

What are the key properties of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(naphthalen-1-ylmethyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one?

4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(naphthalen-1-ylmethyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one has a molecular weight of 2048.94 g/mol, XLogP of 22.60, 44 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(naphthalen-1-ylmethyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one is sourced from PubChem (CID 158729066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).