About 4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide
4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide (PubChem CID 138649466) has the molecular formula C35H40N6O3
and a molecular weight of 592.74 g/mol. Its IUPAC name is 4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide.
Molecular Properties
| Compound Name | 4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide |
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| PubChem CID | 138649466 |
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| Molecular Formula | C35H40N6O3 |
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| Molecular Weight | 592.74 g/mol |
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| Exact Mass | 592.32 |
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| IUPAC Name | 4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide |
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| SMILES | C#CCCCCNC(=O)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)cc3)[nH]c2c1 |
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| InChI | InChI=1S/C35H40N6O3/c1-4-5-6-7-19-36-33(42)10-8-21-43-27-15-17-29-31(23-27)39-34(37-29)25-11-13-26(14-12-25)35-38-30-18-16-28(24-32(30)40-35)44-22-9-20-41(2)3/h1,11-18,23-24H,5-10,19-22H2,2-3H3,(H,36,42)(H,37,39)(H,38,40) |
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| InChIKey | NRGKMLHYOJGJOA-UHFFFAOYSA-N |
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| XLogP | 6.18 |
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| TPSA | 108.16 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 592.74 |
| LogP ≤ 5 | 6.18 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide?
The IUPAC name of 4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide (CID 138649466) is 4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide.
What is the SMILES notation for 4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide?
The canonical SMILES for 4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide is C#CCCCCNC(=O)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)cc3)[nH]c2c1.
What is the InChIKey of 4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide?
The InChIKey is NRGKMLHYOJGJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O3/c1-4-5-6-7-19-36-33(42)10-8-21-43-27-15-17-29-31(23-27)39-34(37-29)25-11-13-26(14-12-25)35-38-30-18-16-28(24-32(30)40-35)44-22-9-20-41(2)3/h1,11-18,23-24H,5-10,19-22H2,2-3H3,(H,36,42)(H,37,39)(H,38,40).
What are the key properties of 4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide?
4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide has a molecular weight of 592.74 g/mol, XLogP of 6.18, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide is sourced from PubChem (CID 138649466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).