About 1-[[4-[1-[[2-(4-chlorophenyl)phenyl]methyl]-4-methylpiperidin-4-yl]phenyl]methyl]-3-(3-phenoxypropyl)benzimidazol-2-imine
1-[[4-[1-[[2-(4-chlorophenyl)phenyl]methyl]-4-methylpiperidin-4-yl]phenyl]methyl]-3-(3-phenoxypropyl)benzimidazol-2-imine (PubChem CID 91181874) has the molecular formula C42H43ClN4O
and a molecular weight of 655.29 g/mol. Its IUPAC name is 1-[[4-[1-[[2-(4-chlorophenyl)phenyl]methyl]-4-methylpiperidin-4-yl]phenyl]methyl]-3-(3-phenoxypropyl)benzimidazol-2-imine.
Molecular Properties
| Compound Name | 1-[[4-[1-[[2-(4-chlorophenyl)phenyl]methyl]-4-methylpiperidin-4-yl]phenyl]methyl]-3-(3-phenoxypropyl)benzimidazol-2-imine |
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| PubChem CID | 91181874 |
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| Molecular Formula | C42H43ClN4O |
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| Molecular Weight | 655.29 g/mol |
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| Exact Mass | 654.31 |
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| IUPAC Name | 1-[[4-[1-[[2-(4-chlorophenyl)phenyl]methyl]-4-methylpiperidin-4-yl]phenyl]methyl]-3-(3-phenoxypropyl)benzimidazol-2-imine |
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| SMILES | [H]/N=c1\n(CCCOc2ccccc2)c2ccccc2n1Cc1ccc(C2(C)CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 |
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| InChI | InChI=1S/C42H43ClN4O/c1-42(24-27-45(28-25-42)31-34-10-5-6-13-38(34)33-18-22-36(43)23-19-33)35-20-16-32(17-21-35)30-47-40-15-8-7-14-39(40)46(41(47)44)26-9-29-48-37-11-3-2-4-12-37/h2-8,10-23,44H,9,24-31H2,1H3/b44-41+ |
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| InChIKey | GNOHDICQPIDLBK-OEVLCYMMSA-N |
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| XLogP | 9.31 |
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| TPSA | 46.18 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 655.29 |
| LogP ≤ 5 | 9.31 |
| H-Bond Donors ≤ 5 | 1 |
| 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 1-[[4-[1-[[2-(4-chlorophenyl)phenyl]methyl]-4-methylpiperidin-4-yl]phenyl]methyl]-3-(3-phenoxypropyl)benzimidazol-2-imine?
The IUPAC name of 1-[[4-[1-[[2-(4-chlorophenyl)phenyl]methyl]-4-methylpiperidin-4-yl]phenyl]methyl]-3-(3-phenoxypropyl)benzimidazol-2-imine (CID 91181874) is 1-[[4-[1-[[2-(4-chlorophenyl)phenyl]methyl]-4-methylpiperidin-4-yl]phenyl]methyl]-3-(3-phenoxypropyl)benzimidazol-2-imine.
What is the SMILES notation for 1-[[4-[1-[[2-(4-chlorophenyl)phenyl]methyl]-4-methylpiperidin-4-yl]phenyl]methyl]-3-(3-phenoxypropyl)benzimidazol-2-imine?
The canonical SMILES for 1-[[4-[1-[[2-(4-chlorophenyl)phenyl]methyl]-4-methylpiperidin-4-yl]phenyl]methyl]-3-(3-phenoxypropyl)benzimidazol-2-imine is [H]/N=c1\n(CCCOc2ccccc2)c2ccccc2n1Cc1ccc(C2(C)CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[[4-[1-[[2-(4-chlorophenyl)phenyl]methyl]-4-methylpiperidin-4-yl]phenyl]methyl]-3-(3-phenoxypropyl)benzimidazol-2-imine?
The InChIKey is GNOHDICQPIDLBK-OEVLCYMMSA-N. The full InChI is InChI=1S/C42H43ClN4O/c1-42(24-27-45(28-25-42)31-34-10-5-6-13-38(34)33-18-22-36(43)23-19-33)35-20-16-32(17-21-35)30-47-40-15-8-7-14-39(40)46(41(47)44)26-9-29-48-37-11-3-2-4-12-37/h2-8,10-23,44H,9,24-31H2,1H3/b44-41+.
What are the key properties of 1-[[4-[1-[[2-(4-chlorophenyl)phenyl]methyl]-4-methylpiperidin-4-yl]phenyl]methyl]-3-(3-phenoxypropyl)benzimidazol-2-imine?
1-[[4-[1-[[2-(4-chlorophenyl)phenyl]methyl]-4-methylpiperidin-4-yl]phenyl]methyl]-3-(3-phenoxypropyl)benzimidazol-2-imine has a molecular weight of 655.29 g/mol, XLogP of 9.31, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[1-[[2-(4-chlorophenyl)phenyl]methyl]-4-methylpiperidin-4-yl]phenyl]methyl]-3-(3-phenoxypropyl)benzimidazol-2-imine is sourced from PubChem (CID 91181874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).