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

C24H22F2N4 — CID 121453142

IUPACN-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12
InChIInChI=1S/C24H22F2N4/c1-30(2)12-11-27-24-19-14-17-5-3-4-6-18(17)15-22(19)28-23(29-24)10-8-16-7-9-20(25)21(26)13-16/h3-10,13-15H,11-12H2,1-2H3,(H,27,28,29)/b10-8+
InChIKeyZBDKWWURYKMJJC-CSKARUKUSA-N
MW404.46 g/mol
LogP5.21
Rot. Bonds6

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

N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 121453142) has the molecular formula C24H22F2N4 and a molecular weight of 404.46 g/mol. Its IUPAC name is N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID121453142
Molecular FormulaC24H22F2N4
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC NameN-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12
InChIInChI=1S/C24H22F2N4/c1-30(2)12-11-27-24-19-14-17-5-3-4-6-18(17)15-22(19)28-23(29-24)10-8-16-7-9-20(25)21(26)13-16/h3-10,13-15H,11-12H2,1-2H3,(H,27,28,29)/b10-8+
InChIKeyZBDKWWURYKMJJC-CSKARUKUSA-N
XLogP5.21
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'-dimethylethane-1,2-diamine?
The IUPAC name of N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine (CID 121453142) is N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1nc(/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'-dimethylethane-1,2-diamine?
The InChIKey is ZBDKWWURYKMJJC-CSKARUKUSA-N. The full InChI is InChI=1S/C24H22F2N4/c1-30(2)12-11-27-24-19-14-17-5-3-4-6-18(17)15-22(19)28-23(29-24)10-8-16-7-9-20(25)21(26)13-16/h3-10,13-15H,11-12H2,1-2H3,(H,27,28,29)/b10-8+.
What are the key properties of N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 404.46 g/mol, XLogP of 5.21, 6 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'-dimethylethane-1,2-diamine is sourced from PubChem (CID 121453142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).