2-(4-butanoylpiperazin-1-yl)-2-(4-ethylphenyl)acetonitrile

C18H25N3O — CID 110350349

IUPAC2-(4-butanoylpiperazin-1-yl)-2-(4-ethylphenyl)acetonitrile
SMILESCCCC(=O)N1CCN(C(C#N)c2ccc(CC)cc2)CC1
InChIInChI=1S/C18H25N3O/c1-3-5-18(22)21-12-10-20(11-13-21)17(14-19)16-8-6-15(4-2)7-9-16/h6-9,17H,3-5,10-13H2,1-2H3
InChIKeyHCNKJPOUQDYGBC-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.76
Rot. Bonds5

About 2-(4-butanoylpiperazin-1-yl)-2-(4-ethylphenyl)acetonitrile

2-(4-butanoylpiperazin-1-yl)-2-(4-ethylphenyl)acetonitrile (PubChem CID 110350349) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-(4-butanoylpiperazin-1-yl)-2-(4-ethylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-butanoylpiperazin-1-yl)-2-(4-ethylphenyl)acetonitrile
PubChem CID110350349
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name2-(4-butanoylpiperazin-1-yl)-2-(4-ethylphenyl)acetonitrile
SMILESCCCC(=O)N1CCN(C(C#N)c2ccc(CC)cc2)CC1
InChIInChI=1S/C18H25N3O/c1-3-5-18(22)21-12-10-20(11-13-21)17(14-19)16-8-6-15(4-2)7-9-16/h6-9,17H,3-5,10-13H2,1-2H3
InChIKeyHCNKJPOUQDYGBC-UHFFFAOYSA-N
XLogP2.76
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-butanoylpiperazin-1-yl)-2-(4-methylphenyl)acetonitrile
CID 110349765
2-(4-ethylphenyl)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 110350372
2-(4-methylphenyl)-2-(4-pentanoylpiperazin-1-yl)acetonitrile
CID 110349768
2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile
CID 110349764
2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile
CID 110349388
2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349824
2-(4-fluorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetonitrile
CID 110349610
4-[cyano-(4-ethylphenyl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 110350392
2-(4-acetylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetonitrile
CID 84757647
2-(4-chlorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetonitrile
CID 110350186
2-(3-chlorophenyl)-2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile
CID 110350144
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349647

Frequently Asked Questions

What is the IUPAC name of 2-(4-butanoylpiperazin-1-yl)-2-(4-ethylphenyl)acetonitrile?
The IUPAC name of 2-(4-butanoylpiperazin-1-yl)-2-(4-ethylphenyl)acetonitrile (CID 110350349) is 2-(4-butanoylpiperazin-1-yl)-2-(4-ethylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-butanoylpiperazin-1-yl)-2-(4-ethylphenyl)acetonitrile?
The canonical SMILES for 2-(4-butanoylpiperazin-1-yl)-2-(4-ethylphenyl)acetonitrile is CCCC(=O)N1CCN(C(C#N)c2ccc(CC)cc2)CC1.
What is the InChIKey of 2-(4-butanoylpiperazin-1-yl)-2-(4-ethylphenyl)acetonitrile?
The InChIKey is HCNKJPOUQDYGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-3-5-18(22)21-12-10-20(11-13-21)17(14-19)16-8-6-15(4-2)7-9-16/h6-9,17H,3-5,10-13H2,1-2H3.
What are the key properties of 2-(4-butanoylpiperazin-1-yl)-2-(4-ethylphenyl)acetonitrile?
2-(4-butanoylpiperazin-1-yl)-2-(4-ethylphenyl)acetonitrile has a molecular weight of 299.42 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butanoylpiperazin-1-yl)-2-(4-ethylphenyl)acetonitrile is sourced from PubChem (CID 110350349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).