4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]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-methylphenyl)methylamino]butan-2-one

C65H83BrN10O6S — CID 161095683

IUPAC4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]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-methylphenyl)methylamino]butan-2-one
SMILESCC(=O)CC(NCc1ccc(Br)s1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCN.CC(=O)CC(NCc1cccc(C)c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCCN1CCCCC1
InChIInChI=1S/C37H49N5O3.C28H34BrN5O3S/c1-28-8-6-9-30(24-28)27-38-34(25-29(2)45)32-12-15-36-35(26-32)39-37(42(36)19-7-18-40-16-4-3-5-17-40)31-10-13-33(14-11-31)41(20-22-43)21-23-44;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/h6,8-15,24,26,34,38,43-44H,3-5,7,16-23,25,27H2,1-2H3;2-9,17,24,31,35-36H,10-16,18,30H2,1H3
InChIKeyUHTJEVLLVWKHOD-UHFFFAOYSA-N
MW1212.41 g/mol
LogP9.58
Rot. Bonds30

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-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3-methylphenyl)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-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3-methylphenyl)methylamino]butan-2-one (PubChem CID 161095683) has the molecular formula C65H83BrN10O6S and a molecular weight of 1212.41 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-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3-methylphenyl)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-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3-methylphenyl)methylamino]butan-2-one
PubChem CID161095683
Molecular FormulaC65H83BrN10O6S
Molecular Weight1212.41 g/mol
Exact Mass1210.54
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-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3-methylphenyl)methylamino]butan-2-one
SMILESCC(=O)CC(NCc1ccc(Br)s1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCN.CC(=O)CC(NCc1cccc(C)c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCCN1CCCCC1
InChIInChI=1S/C37H49N5O3.C28H34BrN5O3S/c1-28-8-6-9-30(24-28)27-38-34(25-29(2)45)32-12-15-36-35(26-32)39-37(42(36)19-7-18-40-16-4-3-5-17-40)31-10-13-33(14-11-31)41(20-22-43)21-23-44;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/h6,8-15,24,26,34,38,43-44H,3-5,7,16-23,25,27H2,1-2H3;2-9,17,24,31,35-36H,10-16,18,30H2,1H3
InChIKeyUHTJEVLLVWKHOD-UHFFFAOYSA-N
XLogP9.58
TPSA210.50 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001212.41
LogP ≤ 59.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

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-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3-methylphenyl)methylamino]butan-2-one with MolForge

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Related Compounds

3-[1-(2-Aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-3-[(5-bromothiophen-2-yl)methylamino]propanamide
CID 131986999
2-[N-(2-acetyloxyethyl)-4-[5-[3-amino-1-[(5-bromothiophen-2-yl)methylamino]-3-oxopropyl]-1-(2-aminoethyl)benzimidazol-2-yl]anilino]ethyl acetate
CID 132001148
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
3-[1-(2-Aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-[(5-bromothiophen-2-yl)methylamino]propanamide
CID 161697125
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 161817125
3-[1-(2-Aminoethyl)-2-[4-(diethylamino)phenyl]benzimidazol-5-yl]-3-[(5-bromothiophen-2-yl)methylamino]propanamide
CID 173716642
3-[[5-(3-Aminoprop-2-enimidoyl)thiophen-2-yl]methylamino]-3-[1-(3-aminopropyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]propanamide
CID 173717360
4-[1-(2-Aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one
CID 160896667
4-[1-(2-Aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one
CID 160896668

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-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3-methylphenyl)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-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3-methylphenyl)methylamino]butan-2-one (CID 161095683) 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-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3-methylphenyl)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-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3-methylphenyl)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-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3-methylphenyl)methylamino]butan-2-one is CC(=O)CC(NCc1ccc(Br)s1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCN.CC(=O)CC(NCc1cccc(C)c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCCN1CCCCC1.
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-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3-methylphenyl)methylamino]butan-2-one?
The InChIKey is UHTJEVLLVWKHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O3.C28H34BrN5O3S/c1-28-8-6-9-30(24-28)27-38-34(25-29(2)45)32-12-15-36-35(26-32)39-37(42(36)19-7-18-40-16-4-3-5-17-40)31-10-13-33(14-11-31)41(20-22-43)21-23-44;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/h6,8-15,24,26,34,38,43-44H,3-5,7,16-23,25,27H2,1-2H3;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-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3-methylphenyl)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-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3-methylphenyl)methylamino]butan-2-one has a molecular weight of 1212.41 g/mol, XLogP of 9.58, 30 rotatable bonds, 7 hydrogen bond donors, and 17 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-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-4-[(3-methylphenyl)methylamino]butan-2-one is sourced from PubChem (CID 161095683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).