N-[3-(1-benzofuran-2-yl)-6,7-dichloroquinoxalin-2-yl]-N',N'-diethylbutane-1,4-diamine

C24H26Cl2N4O — CID 10389383

IUPACN-[3-(1-benzofuran-2-yl)-6,7-dichloroquinoxalin-2-yl]-N',N'-diethylbutane-1,4-diamine
SMILESCCN(CC)CCCCNc1nc2cc(Cl)c(Cl)cc2nc1-c1cc2ccccc2o1
InChIInChI=1S/C24H26Cl2N4O/c1-3-30(4-2)12-8-7-11-27-24-23(22-13-16-9-5-6-10-21(16)31-22)28-19-14-17(25)18(26)15-20(19)29-24/h5-6,9-10,13-15H,3-4,7-8,11-12H2,1-2H3,(H,27,29)
InChIKeyXBPBJDFJAWKYCK-UHFFFAOYSA-N
MW457.41 g/mol
LogP6.88
Rot. Bonds9

About N-[3-(1-benzofuran-2-yl)-6,7-dichloroquinoxalin-2-yl]-N',N'-diethylbutane-1,4-diamine

N-[3-(1-benzofuran-2-yl)-6,7-dichloroquinoxalin-2-yl]-N',N'-diethylbutane-1,4-diamine (PubChem CID 10389383) has the molecular formula C24H26Cl2N4O and a molecular weight of 457.41 g/mol. Its IUPAC name is N-[3-(1-benzofuran-2-yl)-6,7-dichloroquinoxalin-2-yl]-N',N'-diethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[3-(1-benzofuran-2-yl)-6,7-dichloroquinoxalin-2-yl]-N',N'-diethylbutane-1,4-diamine
PubChem CID10389383
Molecular FormulaC24H26Cl2N4O
Molecular Weight457.41 g/mol
Exact Mass456.15
IUPAC NameN-[3-(1-benzofuran-2-yl)-6,7-dichloroquinoxalin-2-yl]-N',N'-diethylbutane-1,4-diamine
SMILESCCN(CC)CCCCNc1nc2cc(Cl)c(Cl)cc2nc1-c1cc2ccccc2o1
InChIInChI=1S/C24H26Cl2N4O/c1-3-30(4-2)12-8-7-11-27-24-23(22-13-16-9-5-6-10-21(16)31-22)28-19-14-17(25)18(26)15-20(19)29-24/h5-6,9-10,13-15H,3-4,7-8,11-12H2,1-2H3,(H,27,29)
InChIKeyXBPBJDFJAWKYCK-UHFFFAOYSA-N
XLogP6.88
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-benzofuran-2-yl)-6,7-dichloroquinoxalin-2-yl]-N',N'-diethylbutane-1,4-diamine?
The IUPAC name of N-[3-(1-benzofuran-2-yl)-6,7-dichloroquinoxalin-2-yl]-N',N'-diethylbutane-1,4-diamine (CID 10389383) is N-[3-(1-benzofuran-2-yl)-6,7-dichloroquinoxalin-2-yl]-N',N'-diethylbutane-1,4-diamine.
What is the SMILES notation for N-[3-(1-benzofuran-2-yl)-6,7-dichloroquinoxalin-2-yl]-N',N'-diethylbutane-1,4-diamine?
The canonical SMILES for N-[3-(1-benzofuran-2-yl)-6,7-dichloroquinoxalin-2-yl]-N',N'-diethylbutane-1,4-diamine is CCN(CC)CCCCNc1nc2cc(Cl)c(Cl)cc2nc1-c1cc2ccccc2o1.
What is the InChIKey of N-[3-(1-benzofuran-2-yl)-6,7-dichloroquinoxalin-2-yl]-N',N'-diethylbutane-1,4-diamine?
The InChIKey is XBPBJDFJAWKYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O/c1-3-30(4-2)12-8-7-11-27-24-23(22-13-16-9-5-6-10-21(16)31-22)28-19-14-17(25)18(26)15-20(19)29-24/h5-6,9-10,13-15H,3-4,7-8,11-12H2,1-2H3,(H,27,29).
What are the key properties of N-[3-(1-benzofuran-2-yl)-6,7-dichloroquinoxalin-2-yl]-N',N'-diethylbutane-1,4-diamine?
N-[3-(1-benzofuran-2-yl)-6,7-dichloroquinoxalin-2-yl]-N',N'-diethylbutane-1,4-diamine has a molecular weight of 457.41 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-benzofuran-2-yl)-6,7-dichloroquinoxalin-2-yl]-N',N'-diethylbutane-1,4-diamine is sourced from PubChem (CID 10389383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).