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

C16H21N3O — CID 110349764

IUPAC2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile
SMILESCCC(=O)N1CCN(C(C#N)c2ccc(C)cc2)CC1
InChIInChI=1S/C16H21N3O/c1-3-16(20)19-10-8-18(9-11-19)15(12-17)14-6-4-13(2)5-7-14/h4-7,15H,3,8-11H2,1-2H3
InChIKeyDPWISYWXRRHWKS-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.11
Rot. Bonds3

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

2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile (PubChem CID 110349764) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile
PubChem CID110349764
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile
SMILESCCC(=O)N1CCN(C(C#N)c2ccc(C)cc2)CC1
InChIInChI=1S/C16H21N3O/c1-3-16(20)19-10-8-18(9-11-19)15(12-17)14-6-4-13(2)5-7-14/h4-7,15H,3,8-11H2,1-2H3
InChIKeyDPWISYWXRRHWKS-UHFFFAOYSA-N
XLogP2.11
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.11
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-methylphenyl)-2-(4-pentanoylpiperazin-1-yl)acetonitrile
CID 110349768
2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349824
2-(4-butanoylpiperazin-1-yl)-2-(4-ethylphenyl)acetonitrile
CID 110350349
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
(2S)-2-(2-chloro-6-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile
CID 96519828
2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 75451615

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile (CID 110349764) is 2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile is CCC(=O)N1CCN(C(C#N)c2ccc(C)cc2)CC1.
What is the InChIKey of 2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile?
The InChIKey is DPWISYWXRRHWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-16(20)19-10-8-18(9-11-19)15(12-17)14-6-4-13(2)5-7-14/h4-7,15H,3,8-11H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile?
2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile has a molecular weight of 271.36 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 110349764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).