2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyano-N-(2-phenylethyl)acetamide

C27H33N5O — CID 3259038

IUPAC2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyano-N-(2-phenylethyl)acetamide
SMILESCC(C)CN(CC(C)C)c1nc2ccccc2nc1C(C#N)C(=O)NCCc1ccccc1
InChIInChI=1S/C27H33N5O/c1-19(2)17-32(18-20(3)4)26-25(30-23-12-8-9-13-24(23)31-26)22(16-28)27(33)29-15-14-21-10-6-5-7-11-21/h5-13,19-20,22H,14-15,17-18H2,1-4H3,(H,29,33)
InChIKeyOISMIJBIXSBLKV-UHFFFAOYSA-N
MW443.60 g/mol
LogP4.71
Rot. Bonds10

About 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyano-N-(2-phenylethyl)acetamide

2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyano-N-(2-phenylethyl)acetamide (PubChem CID 3259038) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyano-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyano-N-(2-phenylethyl)acetamide
PubChem CID3259038
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC Name2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyano-N-(2-phenylethyl)acetamide
SMILESCC(C)CN(CC(C)C)c1nc2ccccc2nc1C(C#N)C(=O)NCCc1ccccc1
InChIInChI=1S/C27H33N5O/c1-19(2)17-32(18-20(3)4)26-25(30-23-12-8-9-13-24(23)31-26)22(16-28)27(33)29-15-14-21-10-6-5-7-11-21/h5-13,19-20,22H,14-15,17-18H2,1-4H3,(H,29,33)
InChIKeyOISMIJBIXSBLKV-UHFFFAOYSA-N
XLogP4.71
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-N-butyl-2-cyanoacetamide
CID 3820060
ethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate
CID 23959481
2-cyano-2-[3-(diethylamino)quinoxalin-2-yl]-N-hexylacetamide
CID 3295411
(2S)-2-cyano-2-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-(2-phenylethyl)acetamide
CID 7390748
(2S)-2-cyano-2-[3-(dibutylamino)quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide
CID 7377425
(2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 40838076
(2S)-2-cyano-N-pentyl-2-(3-propan-2-yloxyquinoxalin-2-yl)acetamide
CID 7463029
ethyl 2-cyano-2-[3-[ethyl(2-pyridin-4-ylethyl)amino]quinoxalin-2-yl]acetate
CID 21007818
(2S)-N-benzyl-2-cyano-2-(3-propoxyquinoxalin-2-yl)acetamide
CID 7693524
(2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 98342578
2-cyano-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4636860
(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide
CID 7367749

Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyano-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyano-N-(2-phenylethyl)acetamide (CID 3259038) is 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyano-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyano-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyano-N-(2-phenylethyl)acetamide is CC(C)CN(CC(C)C)c1nc2ccccc2nc1C(C#N)C(=O)NCCc1ccccc1.
What is the InChIKey of 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyano-N-(2-phenylethyl)acetamide?
The InChIKey is OISMIJBIXSBLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O/c1-19(2)17-32(18-20(3)4)26-25(30-23-12-8-9-13-24(23)31-26)22(16-28)27(33)29-15-14-21-10-6-5-7-11-21/h5-13,19-20,22H,14-15,17-18H2,1-4H3,(H,29,33).
What are the key properties of 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyano-N-(2-phenylethyl)acetamide?
2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyano-N-(2-phenylethyl)acetamide has a molecular weight of 443.60 g/mol, XLogP of 4.71, 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]-2-cyano-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 3259038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).