(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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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).