About 4-[1-(2-aminoethyl)-2-[4-(dipropylamino)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 (PubChem CID 160896668) has the molecular formula C30H38BrN5OS
and a molecular weight of 596.64 g/mol. Its IUPAC name is 4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one.
Molecular Properties
| Compound Name | 4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one |
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| PubChem CID | 160896668 |
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| Molecular Formula | C30H38BrN5OS |
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| Molecular Weight | 596.64 g/mol |
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| Exact Mass | 595.20 |
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| IUPAC Name | 4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one |
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| SMILES | CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(Br)s4)ccc3n2CCN)cc1 |
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| InChI | InChI=1S/C30H38BrN5OS/c1-4-15-35(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/h6-13,19,26,33H,4-5,14-18,20,32H2,1-3H3 |
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| InChIKey | WWODJBFUDSZOHO-UHFFFAOYSA-N |
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| XLogP | 6.92 |
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| TPSA | 76.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 596.64 |
| LogP ≤ 5 | 6.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one?
The IUPAC name of 4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one (CID 160896668) is 4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one.
What is the SMILES notation for 4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one?
The canonical SMILES for 4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one is CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(Br)s4)ccc3n2CCN)cc1.
What is the InChIKey of 4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one?
The InChIKey is WWODJBFUDSZOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BrN5OS/c1-4-15-35(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/h6-13,19,26,33H,4-5,14-18,20,32H2,1-3H3.
What are the key properties of 4-[1-(2-aminoethyl)-2-[4-(dipropylamino)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 has a molecular weight of 596.64 g/mol, XLogP of 6.92, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-aminoethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one is sourced from PubChem (CID 160896668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).