About N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 67426589) has the molecular formula C30H29F3N4O
and a molecular weight of 518.58 g/mol. Its IUPAC name is N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.
Molecular Properties
| Compound Name | N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine |
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| PubChem CID | 67426589 |
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| Molecular Formula | C30H29F3N4O |
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| Molecular Weight | 518.58 g/mol |
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| Exact Mass | 518.23 |
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| IUPAC Name | N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine |
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| SMILES | COCCNCCc1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2C(F)(F)F)C3)cc1 |
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| InChI | InChI=1S/C30H29F3N4O/c1-38-17-16-34-15-14-20-10-12-22(13-11-20)36-29-35-19-21-18-26(23-6-2-3-8-25(23)28(21)37-29)24-7-4-5-9-27(24)30(31,32)33/h2-13,19,26,34H,14-18H2,1H3,(H,35,36,37) |
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| InChIKey | FZYUOFPAIVCPIV-UHFFFAOYSA-N |
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| XLogP | 6.37 |
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| TPSA | 59.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.58 |
| LogP ≤ 5 | 6.37 |
| 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-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The IUPAC name of N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 67426589) is N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.
What is the SMILES notation for N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The canonical SMILES for N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is COCCNCCc1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2C(F)(F)F)C3)cc1.
What is the InChIKey of N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The InChIKey is FZYUOFPAIVCPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O/c1-38-17-16-34-15-14-20-10-12-22(13-11-20)36-29-35-19-21-18-26(23-6-2-3-8-25(23)28(21)37-29)24-7-4-5-9-27(24)30(31,32)33/h2-13,19,26,34H,14-18H2,1H3,(H,35,36,37).
What are the key properties of N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 518.58 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 67426589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).