About 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-(oxolan-3-ylmethyl)benzimidazole-2,4-diamine
2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-(oxolan-3-ylmethyl)benzimidazole-2,4-diamine (PubChem CID 58896429) has the molecular formula C27H28Cl2N4O2
and a molecular weight of 511.45 g/mol. Its IUPAC name is 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-(oxolan-3-ylmethyl)benzimidazole-2,4-diamine.
Molecular Properties
| Compound Name | 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-(oxolan-3-ylmethyl)benzimidazole-2,4-diamine |
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| PubChem CID | 58896429 |
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| Molecular Formula | C27H28Cl2N4O2 |
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| Molecular Weight | 511.45 g/mol |
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| Exact Mass | 510.16 |
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| IUPAC Name | 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-(oxolan-3-ylmethyl)benzimidazole-2,4-diamine |
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| SMILES | COc1cc(Cl)cc(C)c1Nc1nc2cccc(N(CC3CCOC3)c3ccc(Cl)cc3)c2n1C |
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| InChI | InChI=1S/C27H28Cl2N4O2/c1-17-13-20(29)14-24(34-3)25(17)31-27-30-22-5-4-6-23(26(22)32(27)2)33(15-18-11-12-35-16-18)21-9-7-19(28)8-10-21/h4-10,13-14,18H,11-12,15-16H2,1-3H3,(H,30,31) |
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| InChIKey | NQXFHIZRUYVNNI-UHFFFAOYSA-N |
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| XLogP | 7.12 |
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| TPSA | 51.55 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.45 |
| LogP ≤ 5 | 7.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-(oxolan-3-ylmethyl)benzimidazole-2,4-diamine?
The IUPAC name of 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-(oxolan-3-ylmethyl)benzimidazole-2,4-diamine (CID 58896429) is 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-(oxolan-3-ylmethyl)benzimidazole-2,4-diamine.
What is the SMILES notation for 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-(oxolan-3-ylmethyl)benzimidazole-2,4-diamine?
The canonical SMILES for 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-(oxolan-3-ylmethyl)benzimidazole-2,4-diamine is COc1cc(Cl)cc(C)c1Nc1nc2cccc(N(CC3CCOC3)c3ccc(Cl)cc3)c2n1C.
What is the InChIKey of 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-(oxolan-3-ylmethyl)benzimidazole-2,4-diamine?
The InChIKey is NQXFHIZRUYVNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O2/c1-17-13-20(29)14-24(34-3)25(17)31-27-30-22-5-4-6-23(26(22)32(27)2)33(15-18-11-12-35-16-18)21-9-7-19(28)8-10-21/h4-10,13-14,18H,11-12,15-16H2,1-3H3,(H,30,31).
What are the key properties of 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-(oxolan-3-ylmethyl)benzimidazole-2,4-diamine?
2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-(oxolan-3-ylmethyl)benzimidazole-2,4-diamine has a molecular weight of 511.45 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-(oxolan-3-ylmethyl)benzimidazole-2,4-diamine is sourced from PubChem (CID 58896429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).