(2S)-4-(4-ethylpiperazine-1,4-diium-1-yl)-3-oxo-2-phenylbutanenitrile

C16H23N3O+2 — CID 2333275

IUPAC(2S)-4-(4-ethylpiperazine-1,4-diium-1-yl)-3-oxo-2-phenylbutanenitrile
SMILESCC[NH+]1CC[NH+](CC(=O)[C@H](C#N)c2ccccc2)CC1
InChIInChI=1S/C16H21N3O/c1-2-18-8-10-19(11-9-18)13-16(20)15(12-17)14-6-4-3-5-7-14/h3-7,15H,2,8-11,13H2,1H3/p+2/t15-/m1/s1
InChIKeyZXGNTDWFLDQHOE-OAHLLOKOSA-P
MW273.38 g/mol
LogP-1.33
Rot. Bonds5

About (2S)-4-(4-ethylpiperazine-1,4-diium-1-yl)-3-oxo-2-phenylbutanenitrile

(2S)-4-(4-ethylpiperazine-1,4-diium-1-yl)-3-oxo-2-phenylbutanenitrile (PubChem CID 2333275) has the molecular formula C16H23N3O+2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (2S)-4-(4-ethylpiperazine-1,4-diium-1-yl)-3-oxo-2-phenylbutanenitrile.

Molecular Properties

Compound Name(2S)-4-(4-ethylpiperazine-1,4-diium-1-yl)-3-oxo-2-phenylbutanenitrile
PubChem CID2333275
Molecular FormulaC16H23N3O+2
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name(2S)-4-(4-ethylpiperazine-1,4-diium-1-yl)-3-oxo-2-phenylbutanenitrile
SMILESCC[NH+]1CC[NH+](CC(=O)[C@H](C#N)c2ccccc2)CC1
InChIInChI=1S/C16H21N3O/c1-2-18-8-10-19(11-9-18)13-16(20)15(12-17)14-6-4-3-5-7-14/h3-7,15H,2,8-11,13H2,1H3/p+2/t15-/m1/s1
InChIKeyZXGNTDWFLDQHOE-OAHLLOKOSA-P
XLogP-1.33
TPSA49.74 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile
CID 7389120
(2R)-4-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-3-oxo-2-phenylbutanenitrile
CID 2337649
(2R)-3-oxo-2-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butanenitrile
CID 2333239
(2R)-2-cyano-2-phenylacetic acid
CID 6999087
2-cyano-N-ethyl-2-phenylacetamide
CID 62877347
4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile
CID 2986849
4-(dipentylamino)-3-oxo-2-phenylbutanenitrile
CID 19245457
(2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile
CID 2333029
(2S)-4-methyl-3-oxo-2-phenylpentanenitrile
CID 92981009
(2S)-2-(4-bromophenyl)-3-oxopentanenitrile
CID 93025651
(2R)-4-[benzyl(methyl)amino]-3-oxo-2-phenylbutanenitrile
CID 2337612
(2R)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-2-phenylbutanenitrile
CID 6595913

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-ethylpiperazine-1,4-diium-1-yl)-3-oxo-2-phenylbutanenitrile?
The IUPAC name of (2S)-4-(4-ethylpiperazine-1,4-diium-1-yl)-3-oxo-2-phenylbutanenitrile (CID 2333275) is (2S)-4-(4-ethylpiperazine-1,4-diium-1-yl)-3-oxo-2-phenylbutanenitrile.
What is the SMILES notation for (2S)-4-(4-ethylpiperazine-1,4-diium-1-yl)-3-oxo-2-phenylbutanenitrile?
The canonical SMILES for (2S)-4-(4-ethylpiperazine-1,4-diium-1-yl)-3-oxo-2-phenylbutanenitrile is CC[NH+]1CC[NH+](CC(=O)[C@H](C#N)c2ccccc2)CC1.
What is the InChIKey of (2S)-4-(4-ethylpiperazine-1,4-diium-1-yl)-3-oxo-2-phenylbutanenitrile?
The InChIKey is ZXGNTDWFLDQHOE-OAHLLOKOSA-P. The full InChI is InChI=1S/C16H21N3O/c1-2-18-8-10-19(11-9-18)13-16(20)15(12-17)14-6-4-3-5-7-14/h3-7,15H,2,8-11,13H2,1H3/p+2/t15-/m1/s1.
What are the key properties of (2S)-4-(4-ethylpiperazine-1,4-diium-1-yl)-3-oxo-2-phenylbutanenitrile?
(2S)-4-(4-ethylpiperazine-1,4-diium-1-yl)-3-oxo-2-phenylbutanenitrile has a molecular weight of 273.38 g/mol, XLogP of -1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-ethylpiperazine-1,4-diium-1-yl)-3-oxo-2-phenylbutanenitrile is sourced from PubChem (CID 2333275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).