N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

C30H29F3N4O — CID 67426589

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
• PubChem CID: 67426589
• Molecular Formula: C30H29F3N4O
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.23
• IUPAC Name: N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• SMILES: COCCNCCc1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2C(F)(F)F)C3)cc1
• 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)
• InChIKey: FZYUOFPAIVCPIV-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 59.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).