sodium (E)-2-cyano-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethenolate

C16H20N3NaO2 — CID 68701865

IUPACsodium (E)-2-cyano-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethenolate
SMILESCOCCN1CCN(c2ccc(/C(C#N)=C\[O-])cc2)CC1.[Na+]
InChIInChI=1S/C16H21N3O2.Na/c1-21-11-10-18-6-8-19(9-7-18)16-4-2-14(3-5-16)15(12-17)13-20;/h2-5,13,20H,6-11H2,1H3;/q;+1/p-1/b15-13-;
InChIKeyXVUGGIBBNPQGEL-ZDCVYKBASA-M
MW309.35 g/mol
LogP-2.32
Rot. Bonds5

About sodium (E)-2-cyano-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethenolate

sodium (E)-2-cyano-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethenolate (PubChem CID 68701865) has the molecular formula C16H20N3NaO2 and a molecular weight of 309.35 g/mol. Its IUPAC name is sodium (E)-2-cyano-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethenolate.

Molecular Properties

Compound Namesodium (E)-2-cyano-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethenolate
PubChem CID68701865
Molecular FormulaC16H20N3NaO2
Molecular Weight309.35 g/mol
Exact Mass309.15
IUPAC Namesodium (E)-2-cyano-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethenolate
SMILESCOCCN1CCN(c2ccc(/C(C#N)=C\[O-])cc2)CC1.[Na+]
InChIInChI=1S/C16H21N3O2.Na/c1-21-11-10-18-6-8-19(9-7-18)16-4-2-14(3-5-16)15(12-17)13-20;/h2-5,13,20H,6-11H2,1H3;/q;+1/p-1/b15-13-;
InChIKeyXVUGGIBBNPQGEL-ZDCVYKBASA-M
XLogP-2.32
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 5-2.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 131887743
sodium (E)-2-cyano-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]ethenolate
CID 68702571
1-(4-bromophenyl)-4-(2-methoxyethyl)piperazine
CID 126963334
1-(2-methoxyethyl)-4-(4-phenylphenyl)piperazine
CID 175772124
4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 133466286
3,4-dimethoxy-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzamide
CID 110288135
4-[4-(2-methoxyethyl)piperazin-1-yl]-N-(methylsulfamoyl)aniline
CID 110627180
5-[4-(2-methoxyethyl)piperazin-1-yl]pyridin-2-amine
CID 43461954
4-(2-methoxyethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide
CID 113105001
N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 110288155
4-[4-(2-methoxyethyl)piperazin-1-yl]-2-nitrobenzaldehyde
CID 86628216
4-cyano-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 42266430

Frequently Asked Questions

What is the IUPAC name of sodium (E)-2-cyano-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethenolate?
The IUPAC name of sodium (E)-2-cyano-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethenolate (CID 68701865) is sodium (E)-2-cyano-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethenolate.
What is the SMILES notation for sodium (E)-2-cyano-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethenolate?
The canonical SMILES for sodium (E)-2-cyano-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethenolate is COCCN1CCN(c2ccc(/C(C#N)=C\[O-])cc2)CC1.[Na+].
What is the InChIKey of sodium (E)-2-cyano-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethenolate?
The InChIKey is XVUGGIBBNPQGEL-ZDCVYKBASA-M. The full InChI is InChI=1S/C16H21N3O2.Na/c1-21-11-10-18-6-8-19(9-7-18)16-4-2-14(3-5-16)15(12-17)13-20;/h2-5,13,20H,6-11H2,1H3;/q;+1/p-1/b15-13-;.
What are the key properties of sodium (E)-2-cyano-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethenolate?
sodium (E)-2-cyano-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethenolate has a molecular weight of 309.35 g/mol, XLogP of -2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-2-cyano-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethenolate is sourced from PubChem (CID 68701865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).