4-(3-amino-2-methylpropyl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile

C14H18N4O — CID 117031391

IUPAC4-(3-amino-2-methylpropyl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
SMILESCC(CN)CN1CC(=O)N(C)c2ccc(C#N)cc21
InChIInChI=1S/C14H18N4O/c1-10(6-15)8-18-9-14(19)17(2)12-4-3-11(7-16)5-13(12)18/h3-5,10H,6,8-9,15H2,1-2H3
InChIKeyFHMKWLHOZNZUSF-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.94
Rot. Bonds3

About 4-(3-amino-2-methylpropyl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile

4-(3-amino-2-methylpropyl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile (PubChem CID 117031391) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-(3-amino-2-methylpropyl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name4-(3-amino-2-methylpropyl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
PubChem CID117031391
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name4-(3-amino-2-methylpropyl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
SMILESCC(CN)CN1CC(=O)N(C)c2ccc(C#N)cc21
InChIInChI=1S/C14H18N4O/c1-10(6-15)8-18-9-14(19)17(2)12-4-3-11(7-16)5-13(12)18/h3-5,10H,6,8-9,15H2,1-2H3
InChIKeyFHMKWLHOZNZUSF-UHFFFAOYSA-N
XLogP0.94
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-2-oxo-4-propan-2-yl-3H-quinoxaline-6-carbonitrile
CID 117007080
1-(2-cyanoethyl)-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile
CID 117031604
5-(2-aminoethyl)-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-7-carbonitrile
CID 84631294
4-(1-amino-2-methylpropan-2-yl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117031386
1,5-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
CID 70656402
6-bromo-1-methyl-4-(2-methylpropyl)-3H-quinoxalin-2-one
CID 117006407
4-methyl-1-(2-methylpropyl)-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117007198
1-cyclopropyl-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile
CID 117007213
4-(azetidin-3-yl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117031393
1-(1-amino-2-methylpropan-2-yl)-4-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117031561
1-methyl-3-oxo-4-propan-2-yl-2H-quinoxaline-6-carbonitrile
CID 117007061
4-methyl-2-oxo-1-(2-sulfanylethyl)-3H-quinoxaline-6-carbonitrile
CID 117031575

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-methylpropyl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile?
The IUPAC name of 4-(3-amino-2-methylpropyl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile (CID 117031391) is 4-(3-amino-2-methylpropyl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile.
What is the SMILES notation for 4-(3-amino-2-methylpropyl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile?
The canonical SMILES for 4-(3-amino-2-methylpropyl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile is CC(CN)CN1CC(=O)N(C)c2ccc(C#N)cc21.
What is the InChIKey of 4-(3-amino-2-methylpropyl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile?
The InChIKey is FHMKWLHOZNZUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-10(6-15)8-18-9-14(19)17(2)12-4-3-11(7-16)5-13(12)18/h3-5,10H,6,8-9,15H2,1-2H3.
What are the key properties of 4-(3-amino-2-methylpropyl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile?
4-(3-amino-2-methylpropyl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile has a molecular weight of 258.32 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-methylpropyl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile is sourced from PubChem (CID 117031391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).