About N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide
N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide (PubChem CID 21100911) has the molecular formula C29H30Cl3N5O2
and a molecular weight of 586.95 g/mol. Its IUPAC name is N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide.
Molecular Properties
| Compound Name | N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide |
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| PubChem CID | 21100911 |
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| Molecular Formula | C29H30Cl3N5O2 |
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| Molecular Weight | 586.95 g/mol |
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| Exact Mass | 585.15 |
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| IUPAC Name | N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide |
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| SMILES | COc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)c(C)c2)CC1 |
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| InChI | InChI=1S/C29H30Cl3N5O2/c1-18-14-19(4-6-21(18)28-34-24-16-22(31)23(32)17-25(24)35-28)29(38)33-8-3-9-36-10-12-37(13-11-36)26-15-20(30)5-7-27(26)39-2/h4-7,14-17H,3,8-13H2,1-2H3,(H,33,38)(H,34,35) |
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| InChIKey | VUHIYVFNMRSCJC-UHFFFAOYSA-N |
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| XLogP | 6.45 |
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| TPSA | 73.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.95 |
| LogP ≤ 5 | 6.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide?
The IUPAC name of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide (CID 21100911) is N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide.
What is the SMILES notation for N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide?
The canonical SMILES for N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide is COc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)c(C)c2)CC1.
What is the InChIKey of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide?
The InChIKey is VUHIYVFNMRSCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl3N5O2/c1-18-14-19(4-6-21(18)28-34-24-16-22(31)23(32)17-25(24)35-28)29(38)33-8-3-9-36-10-12-37(13-11-36)26-15-20(30)5-7-27(26)39-2/h4-7,14-17H,3,8-13H2,1-2H3,(H,33,38)(H,34,35).
What are the key properties of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide?
N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide has a molecular weight of 586.95 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide is sourced from PubChem (CID 21100911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).