N-[2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C23H24ClF3N4 — CID 121402518

IUPACN-[2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cc(/C=C/c2nc(NCCCN(C)C)c3cccc(C(F)(F)F)c3n2)ccc1Cl
InChIInChI=1S/C23H24ClF3N4/c1-15-14-16(8-10-19(15)24)9-11-20-29-21-17(6-4-7-18(21)23(25,26)27)22(30-20)28-12-5-13-31(2)3/h4,6-11,14H,5,12-13H2,1-3H3,(H,28,29,30)/b11-9+
InChIKeyRJEKOFADQSFBLL-PKNBQFBNSA-N
MW448.92 g/mol
LogP6.14
Rot. Bonds7

About N-[2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121402518) has the molecular formula C23H24ClF3N4 and a molecular weight of 448.92 g/mol. Its IUPAC name is N-[2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121402518
Molecular FormulaC23H24ClF3N4
Molecular Weight448.92 g/mol
Exact Mass448.16
IUPAC NameN-[2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cc(/C=C/c2nc(NCCCN(C)C)c3cccc(C(F)(F)F)c3n2)ccc1Cl
InChIInChI=1S/C23H24ClF3N4/c1-15-14-16(8-10-19(15)24)9-11-20-29-21-17(6-4-7-18(21)23(25,26)27)22(30-20)28-12-5-13-31(2)3/h4,6-11,14H,5,12-13H2,1-3H3,(H,28,29,30)/b11-9+
InChIKeyRJEKOFADQSFBLL-PKNBQFBNSA-N
XLogP6.14
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.92
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121402518) is N-[2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is Cc1cc(/C=C/c2nc(NCCCN(C)C)c3cccc(C(F)(F)F)c3n2)ccc1Cl.
What is the InChIKey of N-[2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is RJEKOFADQSFBLL-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H24ClF3N4/c1-15-14-16(8-10-19(15)24)9-11-20-29-21-17(6-4-7-18(21)23(25,26)27)22(30-20)28-12-5-13-31(2)3/h4,6-11,14H,5,12-13H2,1-3H3,(H,28,29,30)/b11-9+.
What are the key properties of N-[2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 448.92 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121402518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).