About 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine
2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine (PubChem CID 89386403) has the molecular formula C36H37ClIN5
and a molecular weight of 702.08 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine.
Molecular Properties
| Compound Name | 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine |
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| PubChem CID | 89386403 |
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| Molecular Formula | C36H37ClIN5 |
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| Molecular Weight | 702.08 g/mol |
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| Exact Mass | 701.18 |
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| IUPAC Name | 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine |
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| SMILES | CC(c1ccccc1)N(C)c1nc(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(CI)cc3)CC2)nc2ccccc12 |
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| InChI | InChI=1S/C36H37ClIN5/c1-26(28-8-4-3-5-9-28)41(2)36-32-10-6-7-11-33(32)39-34(40-36)25-42-20-22-43(23-21-42)35(30-16-18-31(37)19-17-30)29-14-12-27(24-38)13-15-29/h3-19,26,35H,20-25H2,1-2H3 |
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| InChIKey | AVPICSUPXWYORZ-UHFFFAOYSA-N |
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| XLogP | 8.32 |
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| TPSA | 35.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 702.08 |
| LogP ≤ 5 | 8.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine?
The IUPAC name of 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine (CID 89386403) is 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine is CC(c1ccccc1)N(C)c1nc(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(CI)cc3)CC2)nc2ccccc12.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine?
The InChIKey is AVPICSUPXWYORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClIN5/c1-26(28-8-4-3-5-9-28)41(2)36-32-10-6-7-11-33(32)39-34(40-36)25-42-20-22-43(23-21-42)35(30-16-18-31(37)19-17-30)29-14-12-27(24-38)13-15-29/h3-19,26,35H,20-25H2,1-2H3.
What are the key properties of 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine?
2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine has a molecular weight of 702.08 g/mol, XLogP of 8.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine is sourced from PubChem (CID 89386403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).