(E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

C13H21N3O — CID 178181708

IUPAC(E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
SMILESC/C(C#N)=C\C(C)N1CCN(C2COC2)CC1
InChIInChI=1S/C13H21N3O/c1-11(8-14)7-12(2)15-3-5-16(6-4-15)13-9-17-10-13/h7,12-13H,3-6,9-10H2,1-2H3/b11-7+
InChIKeyLVMVOJUQBKIWKV-YRNVUSSQSA-N
MW235.33 g/mol
LogP0.86
Rot. Bonds3

About (E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

(E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile (PubChem CID 178181708) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
PubChem CID178181708
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
SMILESC/C(C#N)=C\C(C)N1CCN(C2COC2)CC1
InChIInChI=1S/C13H21N3O/c1-11(8-14)7-12(2)15-3-5-16(6-4-15)13-9-17-10-13/h7,12-13H,3-6,9-10H2,1-2H3/b11-7+
InChIKeyLVMVOJUQBKIWKV-YRNVUSSQSA-N
XLogP0.86
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]propanenitrile
CID 79900815
ethane;1-methyl-4-(oxetan-3-yl)piperazine
CID 144595664
7-[(2R)-2-[4-(oxetan-3-yl)piperazin-1-yl]propyl]-2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 135213361
(7R)-7-[(1R)-1-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]-2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 135213268
ethane;1-(oxetan-3-yl)piperidine
CID 170574433
1-[1-(oxetan-3-yl)azetidin-3-yl]ethanone
CID 155687564
2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)piperazin-1-yl]propanenitrile
CID 79903177
(1E)-1-[(3E)-5-cyano-3,6-dimethylhepta-3,5-dien-2-ylidene]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine
CID 142562064
N-(cyanomethyl)-N-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]propanamide
CID 177013058
(3R,4R)-4-(4-propan-2-ylpiperazin-1-yl)oxolan-3-ol
CID 164848124
ethane;3-(4-propan-2-ylpiperazin-1-yl)azetidine-1-carbonitrile
CID 164921990
3-(4-cyclopropylpiperazin-1-yl)butanenitrile
CID 61441190

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
The IUPAC name of (E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile (CID 178181708) is (E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile.
What is the SMILES notation for (E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
The canonical SMILES for (E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile is C/C(C#N)=C\C(C)N1CCN(C2COC2)CC1.
What is the InChIKey of (E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
The InChIKey is LVMVOJUQBKIWKV-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H21N3O/c1-11(8-14)7-12(2)15-3-5-16(6-4-15)13-9-17-10-13/h7,12-13H,3-6,9-10H2,1-2H3/b11-7+.
What are the key properties of (E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
(E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile has a molecular weight of 235.33 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile is sourced from PubChem (CID 178181708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).