N-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetamide

C25H27ClN6O — CID 3847897

IUPACN-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetamide
SMILESCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H27ClN6O/c1-2-3-11-28-25(33)20(17-27)23-24(30-22-10-5-4-9-21(22)29-23)32-14-12-31(13-15-32)19-8-6-7-18(26)16-19/h4-10,16,20H,2-3,11-15H2,1H3,(H,28,33)
InChIKeyIQVPITOSAHMAOX-UHFFFAOYSA-N
MW462.99 g/mol
LogP4.13
Rot. Bonds7

About N-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetamide

N-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetamide (PubChem CID 3847897) has the molecular formula C25H27ClN6O and a molecular weight of 462.99 g/mol. Its IUPAC name is N-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetamide
PubChem CID3847897
Molecular FormulaC25H27ClN6O
Molecular Weight462.99 g/mol
Exact Mass462.19
IUPAC NameN-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetamide
SMILESCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H27ClN6O/c1-2-3-11-28-25(33)20(17-27)23-24(30-22-10-5-4-9-21(22)29-23)32-14-12-31(13-15-32)19-8-6-7-18(26)16-19/h4-10,16,20H,2-3,11-15H2,1H3,(H,28,33)
InChIKeyIQVPITOSAHMAOX-UHFFFAOYSA-N
XLogP4.13
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.99
LogP ≤ 54.13
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

(2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide
CID 41030750
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
prop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
CID 3249791
(2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-hexylacetamide
CID 40808095
ethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate
CID 41070869
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide
CID 659633
(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetamide
CID 7367750
hexyl (2R)-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 2012274
2-cyano-2-[3-(diethylamino)quinoxalin-2-yl]-N-hexylacetamide
CID 3295411
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4145652
2-cyano-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]-N-prop-2-enylacetamide
CID 4295438

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetamide?
The IUPAC name of N-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetamide (CID 3847897) is N-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetamide.
What is the SMILES notation for N-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetamide?
The canonical SMILES for N-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetamide is CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of N-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetamide?
The InChIKey is IQVPITOSAHMAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O/c1-2-3-11-28-25(33)20(17-27)23-24(30-22-10-5-4-9-21(22)29-23)32-14-12-31(13-15-32)19-8-6-7-18(26)16-19/h4-10,16,20H,2-3,11-15H2,1H3,(H,28,33).
What are the key properties of N-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetamide?
N-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetamide has a molecular weight of 462.99 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetamide is sourced from PubChem (CID 3847897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).