2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-N-butyl-2-cyanoacetamide

C23H33N5O — CID 3820060

IUPAC2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-N-butyl-2-cyanoacetamide
SMILESCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C
InChIInChI=1S/C23H33N5O/c1-6-7-12-25-23(29)18(13-24)21-22(28(14-16(2)3)15-17(4)5)27-20-11-9-8-10-19(20)26-21/h8-11,16-18H,6-7,12,14-15H2,1-5H3,(H,25,29)
InChIKeyHBLLMWXKXCWBEH-UHFFFAOYSA-N
MW395.55 g/mol
LogP4.27
Rot. Bonds10

About 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-N-butyl-2-cyanoacetamide

2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-N-butyl-2-cyanoacetamide (PubChem CID 3820060) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-N-butyl-2-cyanoacetamide.

Molecular Properties

Compound Name2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-N-butyl-2-cyanoacetamide
PubChem CID3820060
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-N-butyl-2-cyanoacetamide
SMILESCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C
InChIInChI=1S/C23H33N5O/c1-6-7-12-25-23(29)18(13-24)21-22(28(14-16(2)3)15-17(4)5)27-20-11-9-8-10-19(20)26-21/h8-11,16-18H,6-7,12,14-15H2,1-5H3,(H,25,29)
InChIKeyHBLLMWXKXCWBEH-UHFFFAOYSA-N
XLogP4.27
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.27
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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Related Compounds

2-cyano-2-[3-(diethylamino)quinoxalin-2-yl]-N-hexylacetamide
CID 3295411
2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyano-N-(2-phenylethyl)acetamide
CID 3259038
ethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate
CID 23959481
(2S)-2-cyano-2-[3-(dibutylamino)quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide
CID 7377425
(2S)-2-cyano-N-pentyl-2-(3-propan-2-yloxyquinoxalin-2-yl)acetamide
CID 7463029
N-butyl-2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetamide
CID 3606790
2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
CID 2999890
(2R)-N-butyl-2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide
CID 41031489
N-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetamide
CID 3847897
(2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide
CID 41030750
(2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-hexylacetamide
CID 40808095
ethyl 2-cyano-2-[3-[ethyl(2-pyridin-4-ylethyl)amino]quinoxalin-2-yl]acetate
CID 21007818

Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-N-butyl-2-cyanoacetamide?
The IUPAC name of 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-N-butyl-2-cyanoacetamide (CID 3820060) is 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-N-butyl-2-cyanoacetamide.
What is the SMILES notation for 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-N-butyl-2-cyanoacetamide?
The canonical SMILES for 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-N-butyl-2-cyanoacetamide is CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C.
What is the InChIKey of 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-N-butyl-2-cyanoacetamide?
The InChIKey is HBLLMWXKXCWBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-6-7-12-25-23(29)18(13-24)21-22(28(14-16(2)3)15-17(4)5)27-20-11-9-8-10-19(20)26-21/h8-11,16-18H,6-7,12,14-15H2,1-5H3,(H,25,29).
What are the key properties of 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-N-butyl-2-cyanoacetamide?
2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-N-butyl-2-cyanoacetamide has a molecular weight of 395.55 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-N-butyl-2-cyanoacetamide is sourced from PubChem (CID 3820060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).