2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide

C21H27N5O — CID 2999890

IUPAC2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
SMILESCCCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
InChIInChI=1S/C21H27N5O/c1-2-3-4-7-12-23-21(27)16(15-22)19-20(26-13-8-9-14-26)25-18-11-6-5-10-17(18)24-19/h5-6,10-11,16H,2-4,7-9,12-14H2,1H3,(H,23,27)
InChIKeyGVYUAJWHAXPHER-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.53
Rot. Bonds8

About 2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide

2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide (PubChem CID 2999890) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide.

Molecular Properties

Compound Name2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
PubChem CID2999890
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
SMILESCCCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
InChIInChI=1S/C21H27N5O/c1-2-3-4-7-12-23-21(27)16(15-22)19-20(26-13-8-9-14-26)25-18-11-6-5-10-17(18)24-19/h5-6,10-11,16H,2-4,7-9,12-14H2,1H3,(H,23,27)
InChIKeyGVYUAJWHAXPHER-UHFFFAOYSA-N
XLogP3.53
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.53
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

N-butyl-2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetamide
CID 3606790
(2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-hexylacetamide
CID 40808095
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-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide
CID 41031489
(2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide
CID 41030750
2-cyano-2-[3-(diethylamino)quinoxalin-2-yl]-N-hexylacetamide
CID 3295411
(2R)-2-cyano-N-cyclopropyl-2-(3-piperidin-1-ylquinoxalin-2-yl)acetamide
CID 931270
ethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate
CID 41070869
ethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 41029517
2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide
CID 71559907
hexyl (2R)-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 2012274
(2S)-2-cyano-N-pentyl-2-(3-propan-2-yloxyquinoxalin-2-yl)acetamide
CID 7463029

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide?
The IUPAC name of 2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide (CID 2999890) is 2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide.
What is the SMILES notation for 2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide?
The canonical SMILES for 2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide is CCCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1.
What is the InChIKey of 2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide?
The InChIKey is GVYUAJWHAXPHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-2-3-4-7-12-23-21(27)16(15-22)19-20(26-13-8-9-14-26)25-18-11-6-5-10-17(18)24-19/h5-6,10-11,16H,2-4,7-9,12-14H2,1H3,(H,23,27).
What are the key properties of 2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide?
2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide has a molecular weight of 365.48 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide is sourced from PubChem (CID 2999890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).