N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine

C20H21N5O — CID 155549418

IUPACN-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc2ccccc2nc1-c1nc2ccccc2o1
InChIInChI=1S/C20H21N5O/c1-25(2)13-7-12-21-19-18(22-14-8-3-4-9-15(14)23-19)20-24-16-10-5-6-11-17(16)26-20/h3-6,8-11H,7,12-13H2,1-2H3,(H,21,23)
InChIKeyWULICCOJGPWQTR-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.80
Rot. Bonds6

About N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine

N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 155549418) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID155549418
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc2ccccc2nc1-c1nc2ccccc2o1
InChIInChI=1S/C20H21N5O/c1-25(2)13-7-12-21-19-18(22-14-8-3-4-9-15(14)23-19)20-24-16-10-5-6-11-17(16)26-20/h3-6,8-11H,7,12-13H2,1-2H3,(H,21,23)
InChIKeyWULICCOJGPWQTR-UHFFFAOYSA-N
XLogP3.80
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine (CID 155549418) is N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc2ccccc2nc1-c1nc2ccccc2o1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is WULICCOJGPWQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-25(2)13-7-12-21-19-18(22-14-8-3-4-9-15(14)23-19)20-24-16-10-5-6-11-17(16)26-20/h3-6,8-11H,7,12-13H2,1-2H3,(H,21,23).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 347.42 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 155549418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).