N,N-dimethyl-2-[(E)-3-[4-[4-[2-(trifluoromethoxy)phenyl]butyl]cyclohexyl]prop-2-enyl]quinazolin-4-amine

C30H36F3N3O — CID 142229060

About N,N-dimethyl-2-[(E)-3-[4-[4-[2-(trifluoromethoxy)phenyl]butyl]cyclohexyl]prop-2-enyl]quinazolin-4-amine

N,N-dimethyl-2-[(E)-3-[4-[4-[2-(trifluoromethoxy)phenyl]butyl]cyclohexyl]prop-2-enyl]quinazolin-4-amine (PubChem CID 142229060) has the molecular formula C30H36F3N3O and a molecular weight of 511.63 g/mol. Its IUPAC name is N,N-dimethyl-2-[(E)-3-[4-[4-[2-(trifluoromethoxy)phenyl]butyl]cyclohexyl]prop-2-enyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[(E)-3-[4-[4-[2-(trifluoromethoxy)phenyl]butyl]cyclohexyl]prop-2-enyl]quinazolin-4-amine
• PubChem CID: 142229060
• Molecular Formula: C30H36F3N3O
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.28
• IUPAC Name: N,N-dimethyl-2-[(E)-3-[4-[4-[2-(trifluoromethoxy)phenyl]butyl]cyclohexyl]prop-2-enyl]quinazolin-4-amine
• SMILES: CN(C)c1nc(C/C=C/C2CCC(CCCCc3ccccc3OC(F)(F)F)CC2)nc2ccccc12
• InChI: InChI=1S/C30H36F3N3O/c1-36(2)29-25-14-6-7-15-26(25)34-28(35-29)17-9-11-23-20-18-22(19-21-23)10-3-4-12-24-13-5-8-16-27(24)37-30(31,32)33/h5-9,11,13-16,22-23H,3-4,10,12,17-21H2,1-2H3/b11-9+
• InChIKey: DJLSIBQJTYHUNH-PKNBQFBNSA-N
• XLogP: 7.91
• TPSA: 38.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(E)-3-[4-[4-[2-(trifluoromethoxy)phenyl]butyl]cyclohexyl]prop-2-enyl]quinazolin-4-amine?

The IUPAC name of N,N-dimethyl-2-[(E)-3-[4-[4-[2-(trifluoromethoxy)phenyl]butyl]cyclohexyl]prop-2-enyl]quinazolin-4-amine (CID 142229060) is N,N-dimethyl-2-[(E)-3-[4-[4-[2-(trifluoromethoxy)phenyl]butyl]cyclohexyl]prop-2-enyl]quinazolin-4-amine.

What is the SMILES notation for N,N-dimethyl-2-[(E)-3-[4-[4-[2-(trifluoromethoxy)phenyl]butyl]cyclohexyl]prop-2-enyl]quinazolin-4-amine?

The canonical SMILES for N,N-dimethyl-2-[(E)-3-[4-[4-[2-(trifluoromethoxy)phenyl]butyl]cyclohexyl]prop-2-enyl]quinazolin-4-amine is CN(C)c1nc(C/C=C/C2CCC(CCCCc3ccccc3OC(F)(F)F)CC2)nc2ccccc12.

What is the InChIKey of N,N-dimethyl-2-[(E)-3-[4-[4-[2-(trifluoromethoxy)phenyl]butyl]cyclohexyl]prop-2-enyl]quinazolin-4-amine?

The InChIKey is DJLSIBQJTYHUNH-PKNBQFBNSA-N. The full InChI is InChI=1S/C30H36F3N3O/c1-36(2)29-25-14-6-7-15-26(25)34-28(35-29)17-9-11-23-20-18-22(19-21-23)10-3-4-12-24-13-5-8-16-27(24)37-30(31,32)33/h5-9,11,13-16,22-23H,3-4,10,12,17-21H2,1-2H3/b11-9+.

What are the key properties of N,N-dimethyl-2-[(E)-3-[4-[4-[2-(trifluoromethoxy)phenyl]butyl]cyclohexyl]prop-2-enyl]quinazolin-4-amine?

N,N-dimethyl-2-[(E)-3-[4-[4-[2-(trifluoromethoxy)phenyl]butyl]cyclohexyl]prop-2-enyl]quinazolin-4-amine has a molecular weight of 511.63 g/mol, XLogP of 7.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[(E)-3-[4-[4-[2-(trifluoromethoxy)phenyl]butyl]cyclohexyl]prop-2-enyl]quinazolin-4-amine is sourced from PubChem (CID 142229060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).