(2S)-2-cyano-2-[3-(dibutylamino)quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide

C22H31N5O2 — CID 7377425

IUPAC(2S)-2-cyano-2-[3-(dibutylamino)quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCCCCN(CCCC)c1nc2ccccc2nc1[C@@H](C#N)C(=O)NCCOC
InChIInChI=1S/C22H31N5O2/c1-4-6-13-27(14-7-5-2)21-20(17(16-23)22(28)24-12-15-29-3)25-18-10-8-9-11-19(18)26-21/h8-11,17H,4-7,12-15H2,1-3H3,(H,24,28)/t17-/m1/s1
InChIKeyFGGCUGJKKDQLFP-QGZVFWFLSA-N
MW397.52 g/mol
LogP3.41
Rot. Bonds12

About (2S)-2-cyano-2-[3-(dibutylamino)quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide

(2S)-2-cyano-2-[3-(dibutylamino)quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 7377425) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2S)-2-cyano-2-[3-(dibutylamino)quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name(2S)-2-cyano-2-[3-(dibutylamino)quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide
PubChem CID7377425
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name(2S)-2-cyano-2-[3-(dibutylamino)quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCCCCN(CCCC)c1nc2ccccc2nc1[C@@H](C#N)C(=O)NCCOC
InChIInChI=1S/C22H31N5O2/c1-4-6-13-27(14-7-5-2)21-20(17(16-23)22(28)24-12-15-29-3)25-18-10-8-9-11-19(18)26-21/h8-11,17H,4-7,12-15H2,1-3H3,(H,24,28)/t17-/m1/s1
InChIKeyFGGCUGJKKDQLFP-QGZVFWFLSA-N
XLogP3.41
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.41
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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Related Compounds

2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-N-butyl-2-cyanoacetamide
CID 3820060
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
(2S)-2-cyano-N-pentyl-2-(3-propan-2-yloxyquinoxalin-2-yl)acetamide
CID 7463029
2-methoxyethyl 2-[3-[bis(prop-2-enyl)amino]quinoxalin-2-yl]-2-cyanoacetate
CID 660819
ethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate
CID 23959481
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide
CID 3274979
ethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate
CID 41070869
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
(2S)-N-benzyl-2-cyano-2-(3-propoxyquinoxalin-2-yl)acetamide
CID 7693524

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-2-[3-(dibutylamino)quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of (2S)-2-cyano-2-[3-(dibutylamino)quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide (CID 7377425) is (2S)-2-cyano-2-[3-(dibutylamino)quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for (2S)-2-cyano-2-[3-(dibutylamino)quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for (2S)-2-cyano-2-[3-(dibutylamino)quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide is CCCCN(CCCC)c1nc2ccccc2nc1[C@@H](C#N)C(=O)NCCOC.
What is the InChIKey of (2S)-2-cyano-2-[3-(dibutylamino)quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is FGGCUGJKKDQLFP-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-4-6-13-27(14-7-5-2)21-20(17(16-23)22(28)24-12-15-29-3)25-18-10-8-9-11-19(18)26-21/h8-11,17H,4-7,12-15H2,1-3H3,(H,24,28)/t17-/m1/s1.
What are the key properties of (2S)-2-cyano-2-[3-(dibutylamino)quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide?
(2S)-2-cyano-2-[3-(dibutylamino)quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 397.52 g/mol, XLogP of 3.41, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-2-[3-(dibutylamino)quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 7377425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).