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

C17H23N3O — CID 110349765

IUPAC2-(4-butanoylpiperazin-1-yl)-2-(4-methylphenyl)acetonitrile
SMILESCCCC(=O)N1CCN(C(C#N)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H23N3O/c1-3-4-17(21)20-11-9-19(10-12-20)16(13-18)15-7-5-14(2)6-8-15/h5-8,16H,3-4,9-12H2,1-2H3
InChIKeyNYQNCXWQMKSRNZ-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.50
Rot. Bonds4

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

2-(4-butanoylpiperazin-1-yl)-2-(4-methylphenyl)acetonitrile (PubChem CID 110349765) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-(4-butanoylpiperazin-1-yl)-2-(4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-butanoylpiperazin-1-yl)-2-(4-methylphenyl)acetonitrile
PubChem CID110349765
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2-(4-butanoylpiperazin-1-yl)-2-(4-methylphenyl)acetonitrile
SMILESCCCC(=O)N1CCN(C(C#N)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H23N3O/c1-3-4-17(21)20-11-9-19(10-12-20)16(13-18)15-7-5-14(2)6-8-15/h5-8,16H,3-4,9-12H2,1-2H3
InChIKeyNYQNCXWQMKSRNZ-UHFFFAOYSA-N
XLogP2.50
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-(4-ethylphenyl)acetonitrile
CID 110350349
2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349824
2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile
CID 110349388
2-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349807
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
2-(4-acetylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetonitrile
CID 84757647
2-(4-fluorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetonitrile
CID 110349610
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349808
2-(4-ethylphenyl)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 110350372
(2R)-2-(4-bromophenyl)-2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetonitrile
CID 97220506

Frequently Asked Questions

What is the IUPAC name of 2-(4-butanoylpiperazin-1-yl)-2-(4-methylphenyl)acetonitrile?
The IUPAC name of 2-(4-butanoylpiperazin-1-yl)-2-(4-methylphenyl)acetonitrile (CID 110349765) is 2-(4-butanoylpiperazin-1-yl)-2-(4-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-butanoylpiperazin-1-yl)-2-(4-methylphenyl)acetonitrile?
The canonical SMILES for 2-(4-butanoylpiperazin-1-yl)-2-(4-methylphenyl)acetonitrile is CCCC(=O)N1CCN(C(C#N)c2ccc(C)cc2)CC1.
What is the InChIKey of 2-(4-butanoylpiperazin-1-yl)-2-(4-methylphenyl)acetonitrile?
The InChIKey is NYQNCXWQMKSRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-3-4-17(21)20-11-9-19(10-12-20)16(13-18)15-7-5-14(2)6-8-15/h5-8,16H,3-4,9-12H2,1-2H3.
What are the key properties of 2-(4-butanoylpiperazin-1-yl)-2-(4-methylphenyl)acetonitrile?
2-(4-butanoylpiperazin-1-yl)-2-(4-methylphenyl)acetonitrile has a molecular weight of 285.39 g/mol, XLogP of 2.50, 4 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-methylphenyl)acetonitrile is sourced from PubChem (CID 110349765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).