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

C25H25ClN4 — CID 118736571

IUPACN-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12
InChIInChI=1S/C25H25ClN4/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+
InChIKeyARMHCDAHKQVAOY-JLHYYAGUSA-N
MW416.96 g/mol
LogP5.97
Rot. Bonds7

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

N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 118736571) has the molecular formula C25H25ClN4 and a molecular weight of 416.96 g/mol. Its IUPAC name is N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID118736571
Molecular FormulaC25H25ClN4
Molecular Weight416.96 g/mol
Exact Mass416.18
IUPAC NameN-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12
InChIInChI=1S/C25H25ClN4/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+
InChIKeyARMHCDAHKQVAOY-JLHYYAGUSA-N
XLogP5.97
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.96
LogP ≤ 55.97
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-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 118736571) is N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12.
What is the InChIKey of N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is ARMHCDAHKQVAOY-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H25ClN4/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-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 416.96 g/mol, XLogP of 5.97, 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-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 118736571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).