About N-(3H-benzimidazol-5-yl)-N-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-[[4-(dimethylamino)benzoyl]amino]benzamide
N-(3H-benzimidazol-5-yl)-N-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-[[4-(dimethylamino)benzoyl]amino]benzamide (PubChem CID 67113224) has the molecular formula C33H34N6O4
and a molecular weight of 578.67 g/mol. Its IUPAC name is N-(3H-benzimidazol-5-yl)-N-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-[[4-(dimethylamino)benzoyl]amino]benzamide.
Molecular Properties
| Compound Name | N-(3H-benzimidazol-5-yl)-N-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-[[4-(dimethylamino)benzoyl]amino]benzamide |
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| PubChem CID | 67113224 |
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| Molecular Formula | C33H34N6O4 |
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| Molecular Weight | 578.67 g/mol |
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| Exact Mass | 578.26 |
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| IUPAC Name | N-(3H-benzimidazol-5-yl)-N-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-[[4-(dimethylamino)benzoyl]amino]benzamide |
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| SMILES | CN(C)c1ccc(C(=O)Nc2ccc(C(=O)N(c3ccc(N(CCO)CCO)cc3)c3ccc4nc[nH]c4c3)cc2)cc1 |
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| InChI | InChI=1S/C33H34N6O4/c1-37(2)26-9-5-23(6-10-26)32(42)36-25-7-3-24(4-8-25)33(43)39(29-15-16-30-31(21-29)35-22-34-30)28-13-11-27(12-14-28)38(17-19-40)18-20-41/h3-16,21-22,40-41H,17-20H2,1-2H3,(H,34,35)(H,36,42) |
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| InChIKey | GCTZSGSBVXYQJN-UHFFFAOYSA-N |
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| XLogP | 4.65 |
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| TPSA | 125.03 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 578.67 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(3H-benzimidazol-5-yl)-N-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-[[4-(dimethylamino)benzoyl]amino]benzamide?
The IUPAC name of N-(3H-benzimidazol-5-yl)-N-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-[[4-(dimethylamino)benzoyl]amino]benzamide (CID 67113224) is N-(3H-benzimidazol-5-yl)-N-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-[[4-(dimethylamino)benzoyl]amino]benzamide.
What is the SMILES notation for N-(3H-benzimidazol-5-yl)-N-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-[[4-(dimethylamino)benzoyl]amino]benzamide?
The canonical SMILES for N-(3H-benzimidazol-5-yl)-N-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-[[4-(dimethylamino)benzoyl]amino]benzamide is CN(C)c1ccc(C(=O)Nc2ccc(C(=O)N(c3ccc(N(CCO)CCO)cc3)c3ccc4nc[nH]c4c3)cc2)cc1.
What is the InChIKey of N-(3H-benzimidazol-5-yl)-N-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-[[4-(dimethylamino)benzoyl]amino]benzamide?
The InChIKey is GCTZSGSBVXYQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O4/c1-37(2)26-9-5-23(6-10-26)32(42)36-25-7-3-24(4-8-25)33(43)39(29-15-16-30-31(21-29)35-22-34-30)28-13-11-27(12-14-28)38(17-19-40)18-20-41/h3-16,21-22,40-41H,17-20H2,1-2H3,(H,34,35)(H,36,42).
What are the key properties of N-(3H-benzimidazol-5-yl)-N-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-[[4-(dimethylamino)benzoyl]amino]benzamide?
N-(3H-benzimidazol-5-yl)-N-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-[[4-(dimethylamino)benzoyl]amino]benzamide has a molecular weight of 578.67 g/mol, XLogP of 4.65, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-benzimidazol-5-yl)-N-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-[[4-(dimethylamino)benzoyl]amino]benzamide is sourced from PubChem (CID 67113224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).