4-[3-[(Z)-2,4-dimethylpent-2-enoxy]pyrrolidin-1-yl]benzonitrile;ethane

C22H36N2O — CID 164566565

IUPAC4-[3-[(Z)-2,4-dimethylpent-2-enoxy]pyrrolidin-1-yl]benzonitrile;ethane
SMILESC/C(=C/C(C)C)COC1CCN(c2ccc(C#N)cc2)C1.CC.CC
InChIInChI=1S/C18H24N2O.2C2H6/c1-14(2)10-15(3)13-21-18-8-9-20(12-18)17-6-4-16(11-19)5-7-17;2*1-2/h4-7,10,14,18H,8-9,12-13H2,1-3H3;2*1-2H3/b15-10-;;
InChIKeyMMEHDMTXRGNSLV-RDHFQGMDSA-N
MW344.54 g/mol
LogP5.81
Rot. Bonds5

About 4-[3-[(Z)-2,4-dimethylpent-2-enoxy]pyrrolidin-1-yl]benzonitrile;ethane

4-[3-[(Z)-2,4-dimethylpent-2-enoxy]pyrrolidin-1-yl]benzonitrile;ethane (PubChem CID 164566565) has the molecular formula C22H36N2O and a molecular weight of 344.54 g/mol. Its IUPAC name is 4-[3-[(Z)-2,4-dimethylpent-2-enoxy]pyrrolidin-1-yl]benzonitrile;ethane.

Molecular Properties

Compound Name4-[3-[(Z)-2,4-dimethylpent-2-enoxy]pyrrolidin-1-yl]benzonitrile;ethane
PubChem CID164566565
Molecular FormulaC22H36N2O
Molecular Weight344.54 g/mol
Exact Mass344.28
IUPAC Name4-[3-[(Z)-2,4-dimethylpent-2-enoxy]pyrrolidin-1-yl]benzonitrile;ethane
SMILESC/C(=C/C(C)C)COC1CCN(c2ccc(C#N)cc2)C1.CC.CC
InChIInChI=1S/C18H24N2O.2C2H6/c1-14(2)10-15(3)13-21-18-8-9-20(12-18)17-6-4-16(11-19)5-7-17;2*1-2/h4-7,10,14,18H,8-9,12-13H2,1-3H3;2*1-2H3/b15-10-;;
InChIKeyMMEHDMTXRGNSLV-RDHFQGMDSA-N
XLogP5.81
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(Z)-2,4-dimethylpent-2-enoxy]pyrrolidin-1-yl]benzonitrile;ethane?
The IUPAC name of 4-[3-[(Z)-2,4-dimethylpent-2-enoxy]pyrrolidin-1-yl]benzonitrile;ethane (CID 164566565) is 4-[3-[(Z)-2,4-dimethylpent-2-enoxy]pyrrolidin-1-yl]benzonitrile;ethane.
What is the SMILES notation for 4-[3-[(Z)-2,4-dimethylpent-2-enoxy]pyrrolidin-1-yl]benzonitrile;ethane?
The canonical SMILES for 4-[3-[(Z)-2,4-dimethylpent-2-enoxy]pyrrolidin-1-yl]benzonitrile;ethane is C/C(=C/C(C)C)COC1CCN(c2ccc(C#N)cc2)C1.CC.CC.
What is the InChIKey of 4-[3-[(Z)-2,4-dimethylpent-2-enoxy]pyrrolidin-1-yl]benzonitrile;ethane?
The InChIKey is MMEHDMTXRGNSLV-RDHFQGMDSA-N. The full InChI is InChI=1S/C18H24N2O.2C2H6/c1-14(2)10-15(3)13-21-18-8-9-20(12-18)17-6-4-16(11-19)5-7-17;2*1-2/h4-7,10,14,18H,8-9,12-13H2,1-3H3;2*1-2H3/b15-10-;;.
What are the key properties of 4-[3-[(Z)-2,4-dimethylpent-2-enoxy]pyrrolidin-1-yl]benzonitrile;ethane?
4-[3-[(Z)-2,4-dimethylpent-2-enoxy]pyrrolidin-1-yl]benzonitrile;ethane has a molecular weight of 344.54 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(Z)-2,4-dimethylpent-2-enoxy]pyrrolidin-1-yl]benzonitrile;ethane is sourced from PubChem (CID 164566565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).