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

C25H25FN4 — CID 121453094

IUPACN-[2-[(E)-2-(4-fluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc3ccccc3cc12
InChIInChI=1S/C25H25FN4/c1-30(2)15-5-14-27-25-22-16-19-6-3-4-7-20(19)17-23(22)28-24(29-25)13-10-18-8-11-21(26)12-9-18/h3-4,6-13,16-17H,5,14-15H2,1-2H3,(H,27,28,29)/b13-10+
InChIKeyQOHCMDWMTLDWRT-JLHYYAGUSA-N
MW400.50 g/mol
LogP5.46
Rot. Bonds7

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

N-[2-[(E)-2-(4-fluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121453094) has the molecular formula C25H25FN4 and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[2-[(E)-2-(4-fluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[(E)-2-(4-fluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121453094
Molecular FormulaC25H25FN4
Molecular Weight400.50 g/mol
Exact Mass400.21
IUPAC NameN-[2-[(E)-2-(4-fluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc3ccccc3cc12
InChIInChI=1S/C25H25FN4/c1-30(2)15-5-14-27-25-22-16-19-6-3-4-7-20(19)17-23(22)28-24(29-25)13-10-18-8-11-21(26)12-9-18/h3-4,6-13,16-17H,5,14-15H2,1-2H3,(H,27,28,29)/b13-10+
InChIKeyQOHCMDWMTLDWRT-JLHYYAGUSA-N
XLogP5.46
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.46
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-(4-fluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-[(E)-2-(4-fluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121453094) is N-[2-[(E)-2-(4-fluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[(E)-2-(4-fluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[(E)-2-(4-fluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc3ccccc3cc12.
What is the InChIKey of N-[2-[(E)-2-(4-fluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is QOHCMDWMTLDWRT-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H25FN4/c1-30(2)15-5-14-27-25-22-16-19-6-3-4-7-20(19)17-23(22)28-24(29-25)13-10-18-8-11-21(26)12-9-18/h3-4,6-13,16-17H,5,14-15H2,1-2H3,(H,27,28,29)/b13-10+.
What are the key properties of N-[2-[(E)-2-(4-fluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-[(E)-2-(4-fluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 400.50 g/mol, XLogP of 5.46, 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-fluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121453094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).