4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]butan-2-one;3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(4-chloro-3-methylphenyl)methylamino]acetyl]amino]propanamide;2-[4-[[[1-[1-[(3,4-dichlorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]amino]methyl]-N-propylanilino]ethyl acetate

C120H137Cl7N16O12 — CID 161476639

About 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]butan-2-one;3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(4-chloro-3-methylphenyl)methylamino]acetyl]amino]propanamide;2-[4-[[[1-[1-[(3,4-dichlorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]amino]methyl]-N-propylanilino]ethyl acetate

4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]butan-2-one;3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(4-chloro-3-methylphenyl)methylamino]acetyl]amino]propanamide;2-[4-[[[1-[1-[(3,4-dichlorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]amino]methyl]-N-propylanilino]ethyl acetate (PubChem CID 161476639) has the molecular formula C120H137Cl7N16O12 and a molecular weight of 2243.69 g/mol. Its IUPAC name is 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]butan-2-one;3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(4-chloro-3-methylphenyl)methylamino]acetyl]amino]propanamide;2-[4-[[[1-[1-[(3,4-dichlorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]amino]methyl]-N-propylanilino]ethyl acetate.

Molecular Properties

• Compound Name: 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]butan-2-one;3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(4-chloro-3-methylphenyl)methylamino]acetyl]amino]propanamide;2-[4-[[[1-[1-[(3,4-dichlorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]amino]methyl]-N-propylanilino]ethyl acetate
• PubChem CID: 161476639
• Molecular Formula: C120H137Cl7N16O12
• Molecular Weight: 2243.69 g/mol
• Exact Mass: 2238.84
• IUPAC Name: 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]butan-2-one;3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(4-chloro-3-methylphenyl)methylamino]acetyl]amino]propanamide;2-[4-[[[1-[1-[(3,4-dichlorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]amino]methyl]-N-propylanilino]ethyl acetate
• SMILES: CC(=O)CC(NCc1ccc(N(CCO)CCO)cc1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(Cl)c(Cl)c1.CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(N(CCC)CCOC(C)=O)cc4)ccc3n2Cc2ccc(Cl)c(Cl)c2)cc1.Cc1cc(CNCC(=O)NC(CC(N)=O)c2ccc3c(c2)nc(-c2ccc(N(CCO)CCO)cc2)n3Cc2ccc(Cl)c(Cl)c2)ccc1Cl
• InChI: InChI=1S/C44H53Cl2N5O3.C39H45Cl2N5O5.C37H39Cl3N6O4/c1-6-21-49(22-7-2)38-17-12-35(13-18-38)44-48-42-28-36(14-20-43(42)51(44)30-34-11-19-39(45)40(46)27-34)41(26-31(4)52)47-29-33-9-15-37(16-10-33)50(23-8-3)24-25-54-32(5)53;1-27(51)22-36(42-25-28-2-8-32(9-3-28)44(14-18-47)15-19-48)31-7-13-38-37(24-31)43-39(46(38)26-29-4-12-34(40)35(41)23-29)30-5-10-33(11-6-30)45(16-20-49)17-21-50;1-23-16-24(2-9-29(23)38)20-42-21-36(50)43-32(19-35(41)49)27-6-11-34-33(18-27)44-37(46(34)22-25-3-10-30(39)31(40)17-25)26-4-7-28(8-5-26)45(12-14-47)13-15-48/h9-20,27-28,41,47H,6-8,21-26,29-30H2,1-5H3;2-13,23-24,36,42,47-50H,14-22,25-26H2,1H3;2-11,16-18,32,42,47-48H,12-15,19-22H2,1H3,(H2,41,49)(H,43,50)
• InChIKey: WDUMKTVTFLYSQP-UHFFFAOYSA-N
• XLogP: 21.36
• TPSA: 359.76 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 55
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2243.69
LogP ≤ 5	21.36
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]butan-2-one;3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(4-chloro-3-methylphenyl)methylamino]acetyl]amino]propanamide;2-[4-[[[1-[1-[(3,4-dichlorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]amino]methyl]-N-propylanilino]ethyl acetate?

The IUPAC name of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]butan-2-one;3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(4-chloro-3-methylphenyl)methylamino]acetyl]amino]propanamide;2-[4-[[[1-[1-[(3,4-dichlorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]amino]methyl]-N-propylanilino]ethyl acetate (CID 161476639) is 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]butan-2-one;3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(4-chloro-3-methylphenyl)methylamino]acetyl]amino]propanamide;2-[4-[[[1-[1-[(3,4-dichlorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]amino]methyl]-N-propylanilino]ethyl acetate.

What is the SMILES notation for 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]butan-2-one;3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(4-chloro-3-methylphenyl)methylamino]acetyl]amino]propanamide;2-[4-[[[1-[1-[(3,4-dichlorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]amino]methyl]-N-propylanilino]ethyl acetate?

The canonical SMILES for 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]butan-2-one;3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(4-chloro-3-methylphenyl)methylamino]acetyl]amino]propanamide;2-[4-[[[1-[1-[(3,4-dichlorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]amino]methyl]-N-propylanilino]ethyl acetate is CC(=O)CC(NCc1ccc(N(CCO)CCO)cc1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(Cl)c(Cl)c1.CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(N(CCC)CCOC(C)=O)cc4)ccc3n2Cc2ccc(Cl)c(Cl)c2)cc1.Cc1cc(CNCC(=O)NC(CC(N)=O)c2ccc3c(c2)nc(-c2ccc(N(CCO)CCO)cc2)n3Cc2ccc(Cl)c(Cl)c2)ccc1Cl.

What is the InChIKey of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]butan-2-one;3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(4-chloro-3-methylphenyl)methylamino]acetyl]amino]propanamide;2-[4-[[[1-[1-[(3,4-dichlorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]amino]methyl]-N-propylanilino]ethyl acetate?

The InChIKey is WDUMKTVTFLYSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53Cl2N5O3.C39H45Cl2N5O5.C37H39Cl3N6O4/c1-6-21-49(22-7-2)38-17-12-35(13-18-38)44-48-42-28-36(14-20-43(42)51(44)30-34-11-19-39(45)40(46)27-34)41(26-31(4)52)47-29-33-9-15-37(16-10-33)50(23-8-3)24-25-54-32(5)53;1-27(51)22-36(42-25-28-2-8-32(9-3-28)44(14-18-47)15-19-48)31-7-13-38-37(24-31)43-39(46(38)26-29-4-12-34(40)35(41)23-29)30-5-10-33(11-6-30)45(16-20-49)17-21-50;1-23-16-24(2-9-29(23)38)20-42-21-36(50)43-32(19-35(41)49)27-6-11-34-33(18-27)44-37(46(34)22-25-3-10-30(39)31(40)17-25)26-4-7-28(8-5-26)45(12-14-47)13-15-48/h9-20,27-28,41,47H,6-8,21-26,29-30H2,1-5H3;2-13,23-24,36,42,47-50H,14-22,25-26H2,1H3;2-11,16-18,32,42,47-48H,12-15,19-22H2,1H3,(H2,41,49)(H,43,50).

What are the key properties of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]butan-2-one;3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(4-chloro-3-methylphenyl)methylamino]acetyl]amino]propanamide;2-[4-[[[1-[1-[(3,4-dichlorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]amino]methyl]-N-propylanilino]ethyl acetate?

4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-4-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]butan-2-one;3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(4-chloro-3-methylphenyl)methylamino]acetyl]amino]propanamide;2-[4-[[[1-[1-[(3,4-dichlorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]amino]methyl]-N-propylanilino]ethyl acetate has a molecular weight of 2243.69 g/mol, XLogP of 21.36, 55 rotatable bonds, 11 hydrogen bond donors, and 26 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-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]butan-2-one;3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(4-chloro-3-methylphenyl)methylamino]acetyl]amino]propanamide;2-[4-[[[1-[1-[(3,4-dichlorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]amino]methyl]-N-propylanilino]ethyl acetate is sourced from PubChem (CID 161476639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).