About N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide
N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide (PubChem CID 21100910) has the molecular formula C29H30Cl3N5O3
and a molecular weight of 602.95 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-methoxybenzamide.
Molecular Properties
| Compound Name | N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide |
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| PubChem CID | 21100910 |
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| Molecular Formula | C29H30Cl3N5O3 |
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| Molecular Weight | 602.95 g/mol |
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| Exact Mass | 601.14 |
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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-methoxybenzamide |
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| SMILES | COc1cc(C(=O)NCCCN2CCN(c3cc(Cl)ccc3OC)CC2)ccc1-c1nc2cc(Cl)c(Cl)cc2[nH]1 |
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| InChI | InChI=1S/C29H30Cl3N5O3/c1-39-26-7-5-19(30)15-25(26)37-12-10-36(11-13-37)9-3-8-33-29(38)18-4-6-20(27(14-18)40-2)28-34-23-16-21(31)22(32)17-24(23)35-28/h4-7,14-17H,3,8-13H2,1-2H3,(H,33,38)(H,34,35) |
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| InChIKey | ZVTKBCCEXNZESF-UHFFFAOYSA-N |
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| XLogP | 6.15 |
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| TPSA | 82.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.95 |
| LogP ≤ 5 | 6.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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-methoxybenzamide?
The IUPAC name of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide (CID 21100910) is N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide.
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-methoxybenzamide?
The canonical SMILES for N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide is COc1cc(C(=O)NCCCN2CCN(c3cc(Cl)ccc3OC)CC2)ccc1-c1nc2cc(Cl)c(Cl)cc2[nH]1.
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-methoxybenzamide?
The InChIKey is ZVTKBCCEXNZESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl3N5O3/c1-39-26-7-5-19(30)15-25(26)37-12-10-36(11-13-37)9-3-8-33-29(38)18-4-6-20(27(14-18)40-2)28-34-23-16-21(31)22(32)17-24(23)35-28/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-methoxybenzamide?
N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide has a molecular weight of 602.95 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-methoxybenzamide is sourced from PubChem (CID 21100910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).