2-(4-cyano-2,6-dimethylphenyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]acetamide

C23H28N4O — CID 166286647

IUPAC2-(4-cyano-2,6-dimethylphenyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]acetamide
SMILESCc1cc(C#N)cc(C)c1CC(=O)NCCc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C23H28N4O/c1-17-13-20(16-24)14-18(2)22(17)15-23(28)26-8-7-19-3-5-21(6-4-19)27-11-9-25-10-12-27/h3-6,13-14,25H,7-12,15H2,1-2H3,(H,26,28)
InChIKeyGJNJFHOCKUEHBU-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.49
Rot. Bonds6

About 2-(4-cyano-2,6-dimethylphenyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]acetamide

2-(4-cyano-2,6-dimethylphenyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]acetamide (PubChem CID 166286647) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-(4-cyano-2,6-dimethylphenyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-cyano-2,6-dimethylphenyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]acetamide
PubChem CID166286647
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name2-(4-cyano-2,6-dimethylphenyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]acetamide
SMILESCc1cc(C#N)cc(C)c1CC(=O)NCCc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C23H28N4O/c1-17-13-20(16-24)14-18(2)22(17)15-23(28)26-8-7-19-3-5-21(6-4-19)27-11-9-25-10-12-27/h3-6,13-14,25H,7-12,15H2,1-2H3,(H,26,28)
InChIKeyGJNJFHOCKUEHBU-UHFFFAOYSA-N
XLogP2.49
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(4-((3-Fluorophenyl)amino)-1-piperidinyl)-2-(4-(((3S)-3-methyl-1-piperazinyl)methyl)phenyl)ethanone
CID 15984937
4-(1,1'-Biphenyl)-2-yl-N-((4-cyanophenyl)methyl)-1-piperazinehexanamide
CID 25107716
N-p-Benzeneacetonitrile menthanecarboxamide
CID 44467796
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(piperazin-1-yl)phenyl]phenyl}ethyl]amino}pentanamide
CID 11656060
(2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1-yl)phenyl]phenyl}pentanamide
CID 9908450
N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1-yl)phenyl]phenyl}pentanamide
CID 10200425
(2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}pentanamide
CID 10862359
N-(cyanomethyl)-3-cyclopropyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}propanamide
CID 10905508
(4S)-N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}hexanamide
CID 10938664
N-(cyanomethyl)-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}pentanamide
CID 10971179
N-(cyanomethyl)-3-cyclobutyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}propanamide
CID 10993428
N-(cyanomethyl)-4-methyl-2-{3-[4-(morpholin-4-yl)phenyl]phenyl}pentanamide
CID 11014664

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2,6-dimethylphenyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-(4-cyano-2,6-dimethylphenyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]acetamide (CID 166286647) is 2-(4-cyano-2,6-dimethylphenyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-cyano-2,6-dimethylphenyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(4-cyano-2,6-dimethylphenyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]acetamide is Cc1cc(C#N)cc(C)c1CC(=O)NCCc1ccc(N2CCNCC2)cc1.
What is the InChIKey of 2-(4-cyano-2,6-dimethylphenyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]acetamide?
The InChIKey is GJNJFHOCKUEHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-17-13-20(16-24)14-18(2)22(17)15-23(28)26-8-7-19-3-5-21(6-4-19)27-11-9-25-10-12-27/h3-6,13-14,25H,7-12,15H2,1-2H3,(H,26,28).
What are the key properties of 2-(4-cyano-2,6-dimethylphenyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]acetamide?
2-(4-cyano-2,6-dimethylphenyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]acetamide has a molecular weight of 376.50 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2,6-dimethylphenyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 166286647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).