4-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butanenitrile

C13H25N3O — CID 98767254

IUPAC4-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butanenitrile
SMILESCC[C@@H]1CN(CCCC#N)CCN1C[C@H](C)O
InChIInChI=1S/C13H25N3O/c1-3-13-11-15(7-5-4-6-14)8-9-16(13)10-12(2)17/h12-13,17H,3-5,7-11H2,1-2H3/t12-,13+/m0/s1
InChIKeyPPMRQOXIQLAMKQ-QWHCGFSZSA-N
MW239.36 g/mol
LogP1.07
Rot. Bonds6

About 4-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butanenitrile

4-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butanenitrile (PubChem CID 98767254) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 4-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butanenitrile
PubChem CID98767254
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name4-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butanenitrile
SMILESCC[C@@H]1CN(CCCC#N)CCN1C[C@H](C)O
InChIInChI=1S/C13H25N3O/c1-3-13-11-15(7-5-4-6-14)8-9-16(13)10-12(2)17/h12-13,17H,3-5,7-11H2,1-2H3/t12-,13+/m0/s1
InChIKeyPPMRQOXIQLAMKQ-QWHCGFSZSA-N
XLogP1.07
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(2S)-2-ethyl-4-prop-2-enylpiperazin-1-yl]propan-2-ol
CID 95766538
3-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 98767301
3-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 95766552
(2R)-1-[(2S)-2-ethyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]propan-2-ol
CID 97027080
2-[[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]-5-fluorobenzonitrile
CID 95766599
(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 124840010
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]acetamide
CID 98768752
(2R)-1-[(2R)-2-ethyl-4-[(5-methylpyrazin-2-yl)methyl]piperazin-1-yl]propan-2-ol
CID 95766588
4-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]butan-1-ol
CID 100842695
1-[4-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-ethylpiperazin-1-yl]propan-2-ol
CID 71932950
2-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 95602370
(2R)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-ethylpiperazin-1-yl]propan-2-ol
CID 100866973

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butanenitrile?
The IUPAC name of 4-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butanenitrile (CID 98767254) is 4-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for 4-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butanenitrile is CC[C@@H]1CN(CCCC#N)CCN1C[C@H](C)O.
What is the InChIKey of 4-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butanenitrile?
The InChIKey is PPMRQOXIQLAMKQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H25N3O/c1-3-13-11-15(7-5-4-6-14)8-9-16(13)10-12(2)17/h12-13,17H,3-5,7-11H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 4-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butanenitrile?
4-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butanenitrile has a molecular weight of 239.36 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 98767254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).