N-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-N',N'-diethylpropane-1,3-diamine

C22H26N6O — CID 70798838

IUPACN-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1cnc2ccc(-c3ccc4oc(N)nc4c3)cc2n1
InChIInChI=1S/C22H26N6O/c1-3-28(4-2)11-5-10-24-21-14-25-17-8-6-15(12-18(17)26-21)16-7-9-20-19(13-16)27-22(23)29-20/h6-9,12-14H,3-5,10-11H2,1-2H3,(H2,23,27)(H,24,26)
InChIKeyDMWZFWCSWGNJFQ-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.16
Rot. Bonds8

About N-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-N',N'-diethylpropane-1,3-diamine

N-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 70798838) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is N-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-N',N'-diethylpropane-1,3-diamine
PubChem CID70798838
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC NameN-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1cnc2ccc(-c3ccc4oc(N)nc4c3)cc2n1
InChIInChI=1S/C22H26N6O/c1-3-28(4-2)11-5-10-24-21-14-25-17-8-6-15(12-18(17)26-21)16-7-9-20-19(13-16)27-22(23)29-20/h6-9,12-14H,3-5,10-11H2,1-2H3,(H2,23,27)(H,24,26)
InChIKeyDMWZFWCSWGNJFQ-UHFFFAOYSA-N
XLogP4.16
TPSA93.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-N',N'-diethylpropane-1,3-diamine (CID 70798838) is N-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNc1cnc2ccc(-c3ccc4oc(N)nc4c3)cc2n1.
What is the InChIKey of N-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is DMWZFWCSWGNJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-3-28(4-2)11-5-10-24-21-14-25-17-8-6-15(12-18(17)26-21)16-7-9-20-19(13-16)27-22(23)29-20/h6-9,12-14H,3-5,10-11H2,1-2H3,(H2,23,27)(H,24,26).
What are the key properties of N-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-N',N'-diethylpropane-1,3-diamine?
N-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 390.49 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 70798838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).