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

C26H27ClN4 — CID 2832017

IUPACN-[2-[2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(C=Cc2ccc(Cl)cc2)nc2cc3ccccc3cc12
InChIInChI=1S/C26H27ClN4/c1-3-31(4-2)16-15-28-26-23-17-20-7-5-6-8-21(20)18-24(23)29-25(30-26)14-11-19-9-12-22(27)13-10-19/h5-14,17-18H,3-4,15-16H2,1-2H3,(H,28,29,30)
InChIKeyMSOORHLGOVMZQM-UHFFFAOYSA-N
MW430.98 g/mol
LogP6.36
Rot. Bonds8

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

N-[2-[2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine (PubChem CID 2832017) has the molecular formula C26H27ClN4 and a molecular weight of 430.98 g/mol. Its IUPAC name is N-[2-[2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-[2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
PubChem CID2832017
Molecular FormulaC26H27ClN4
Molecular Weight430.98 g/mol
Exact Mass430.19
IUPAC NameN-[2-[2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(C=Cc2ccc(Cl)cc2)nc2cc3ccccc3cc12
InChIInChI=1S/C26H27ClN4/c1-3-31(4-2)16-15-28-26-23-17-20-7-5-6-8-21(20)18-24(23)29-25(30-26)14-11-19-9-12-22(27)13-10-19/h5-14,17-18H,3-4,15-16H2,1-2H3,(H,28,29,30)
InChIKeyMSOORHLGOVMZQM-UHFFFAOYSA-N
XLogP6.36
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 56.36
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-[2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[2-[2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine (CID 2832017) is N-[2-[2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[2-[2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[2-[2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNc1nc(C=Cc2ccc(Cl)cc2)nc2cc3ccccc3cc12.
What is the InChIKey of N-[2-[2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is MSOORHLGOVMZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4/c1-3-31(4-2)16-15-28-26-23-17-20-7-5-6-8-21(20)18-24(23)29-25(30-26)14-11-19-9-12-22(27)13-10-19/h5-14,17-18H,3-4,15-16H2,1-2H3,(H,28,29,30).
What are the key properties of N-[2-[2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine?
N-[2-[2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 430.98 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 2832017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).