4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one

C94H117Br2Cl2N15O7S2 — CID 160896666

IUPAC4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one
SMILESCC(=O)CC(NCc1ccc(Br)s1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCN.CC(=O)CC(NCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCCN1CCCCC1.CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(Br)s4)ccc3n2CCN)cc1
InChIInChI=1S/C36H45Cl2N5O3.C30H38BrN5OS.C28H34BrN5O3S/c1-26(46)22-33(39-25-27-6-12-31(37)32(38)23-27)29-9-13-35-34(24-29)40-36(43(35)17-5-16-41-14-3-2-4-15-41)28-7-10-30(11-8-28)42(18-20-44)19-21-45;1-4-15-35(16-5-2)24-9-6-22(7-10-24)30-34-27-19-23(8-12-28(27)36(30)17-14-32)26(18-21(3)37)33-20-25-11-13-29(31)38-25;1-19(37)16-24(31-18-23-7-9-27(29)38-23)21-4-8-26-25(17-21)32-28(34(26)11-10-30)20-2-5-22(6-3-20)33(12-14-35)13-15-36/h6-13,23-24,33,39,44-45H,2-5,14-22,25H2,1H3;6-13,19,26,33H,4-5,14-18,20,32H2,1-3H3;2-9,17,24,31,35-36H,10-16,18,30H2,1H3
InChIKeySOYSENCMHVNIFL-UHFFFAOYSA-N
MW1863.92 g/mol
LogP17.50
Rot. Bonds44

About 4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one

4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one (PubChem CID 160896666) has the molecular formula C94H117Br2Cl2N15O7S2 and a molecular weight of 1863.92 g/mol. Its IUPAC name is 4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one.

Molecular Properties

Compound Name4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one
PubChem CID160896666
Molecular FormulaC94H117Br2Cl2N15O7S2
Molecular Weight1863.92 g/mol
Exact Mass1859.64
IUPAC Name4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one
SMILESCC(=O)CC(NCc1ccc(Br)s1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCN.CC(=O)CC(NCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCCN1CCCCC1.CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(Br)s4)ccc3n2CCN)cc1
InChIInChI=1S/C36H45Cl2N5O3.C30H38BrN5OS.C28H34BrN5O3S/c1-26(46)22-33(39-25-27-6-12-31(37)32(38)23-27)29-9-13-35-34(24-29)40-36(43(35)17-5-16-41-14-3-2-4-15-41)28-7-10-30(11-8-28)42(18-20-44)19-21-45;1-4-15-35(16-5-2)24-9-6-22(7-10-24)30-34-27-19-23(8-12-28(27)36(30)17-14-32)26(18-21(3)37)33-20-25-11-13-29(31)38-25;1-19(37)16-24(31-18-23-7-9-27(29)38-23)21-4-8-26-25(17-21)32-28(34(26)11-10-30)20-2-5-22(6-3-20)33(12-14-35)13-15-36/h6-13,23-24,33,39,44-45H,2-5,14-22,25H2,1H3;6-13,19,26,33H,4-5,14-18,20,32H2,1-3H3;2-9,17,24,31,35-36H,10-16,18,30H2,1H3
InChIKeySOYSENCMHVNIFL-UHFFFAOYSA-N
XLogP17.50
TPSA286.68 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds44
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001863.92
LogP ≤ 517.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one?
The IUPAC name of 4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one (CID 160896666) is 4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one.
What is the SMILES notation for 4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one?
The canonical SMILES for 4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one is CC(=O)CC(NCc1ccc(Br)s1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCN.CC(=O)CC(NCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCCN1CCCCC1.CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(Br)s4)ccc3n2CCN)cc1.
What is the InChIKey of 4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one?
The InChIKey is SOYSENCMHVNIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45Cl2N5O3.C30H38BrN5OS.C28H34BrN5O3S/c1-26(46)22-33(39-25-27-6-12-31(37)32(38)23-27)29-9-13-35-34(24-29)40-36(43(35)17-5-16-41-14-3-2-4-15-41)28-7-10-30(11-8-28)42(18-20-44)19-21-45;1-4-15-35(16-5-2)24-9-6-22(7-10-24)30-34-27-19-23(8-12-28(27)36(30)17-14-32)26(18-21(3)37)33-20-25-11-13-29(31)38-25;1-19(37)16-24(31-18-23-7-9-27(29)38-23)21-4-8-26-25(17-21)32-28(34(26)11-10-30)20-2-5-22(6-3-20)33(12-14-35)13-15-36/h6-13,23-24,33,39,44-45H,2-5,14-22,25H2,1H3;6-13,19,26,33H,4-5,14-18,20,32H2,1-3H3;2-9,17,24,31,35-36H,10-16,18,30H2,1H3.
What are the key properties of 4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one?
4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one has a molecular weight of 1863.92 g/mol, XLogP of 17.50, 44 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one is sourced from PubChem (CID 160896666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).