N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C25H24F2N4 — CID 121453028

IUPACN-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12
InChIInChI=1S/C25H24F2N4/c1-31(2)13-5-12-28-25-20-15-18-6-3-4-7-19(18)16-23(20)29-24(30-25)11-9-17-8-10-21(26)22(27)14-17/h3-4,6-11,14-16H,5,12-13H2,1-2H3,(H,28,29,30)/b11-9+
InChIKeyFAHOTTRIEKWQLF-PKNBQFBNSA-N
MW418.49 g/mol
LogP5.60
Rot. Bonds7

About N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121453028) has the molecular formula C25H24F2N4 and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121453028
Molecular FormulaC25H24F2N4
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC NameN-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12
InChIInChI=1S/C25H24F2N4/c1-31(2)13-5-12-28-25-20-15-18-6-3-4-7-19(18)16-23(20)29-24(30-25)11-9-17-8-10-21(26)22(27)14-17/h3-4,6-11,14-16H,5,12-13H2,1-2H3,(H,28,29,30)/b11-9+
InChIKeyFAHOTTRIEKWQLF-PKNBQFBNSA-N
XLogP5.60
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121453028) is N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12.
What is the InChIKey of N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is FAHOTTRIEKWQLF-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H24F2N4/c1-31(2)13-5-12-28-25-20-15-18-6-3-4-7-19(18)16-23(20)29-24(30-25)11-9-17-8-10-21(26)22(27)14-17/h3-4,6-11,14-16H,5,12-13H2,1-2H3,(H,28,29,30)/b11-9+.
What are the key properties of N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 418.49 g/mol, XLogP of 5.60, 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-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121453028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).