2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]benzonitrile

C16H25N3O2+2 — CID 7380430

IUPAC2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]benzonitrile
SMILESC[NH+]1CC[NH+](CCOCCOc2ccccc2C#N)CC1
InChIInChI=1S/C16H23N3O2/c1-18-6-8-19(9-7-18)10-11-20-12-13-21-16-5-3-2-4-15(16)14-17/h2-5H,6-13H2,1H3/p+2
InChIKeyYECXSSQVSHJXKX-UHFFFAOYSA-P
MW291.39 g/mol
LogP-1.63
Rot. Bonds7

About 2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]benzonitrile

2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]benzonitrile (PubChem CID 7380430) has the molecular formula C16H25N3O2+2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]benzonitrile
PubChem CID7380430
Molecular FormulaC16H25N3O2+2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]benzonitrile
SMILESC[NH+]1CC[NH+](CCOCCOc2ccccc2C#N)CC1
InChIInChI=1S/C16H23N3O2/c1-18-6-8-19(9-7-18)10-11-20-12-13-21-16-5-3-2-4-15(16)14-17/h2-5H,6-13H2,1H3/p+2
InChIKeyYECXSSQVSHJXKX-UHFFFAOYSA-P
XLogP-1.63
TPSA51.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]phenyl]methanol
CID 7380493
1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2269433
2-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289686
2-[2-(4-methylpentoxy)ethoxy]benzonitrile
CID 43289722
2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]benzonitrile
CID 7393960
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769
1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2270055
1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine-1,4-diium
CID 2582699
1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2581089
2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzonitrile
CID 7394111
2-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685251
2-(3-chloropropoxy)benzonitrile
CID 14407183

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]benzonitrile?
The IUPAC name of 2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]benzonitrile (CID 7380430) is 2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]benzonitrile?
The canonical SMILES for 2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]benzonitrile is C[NH+]1CC[NH+](CCOCCOc2ccccc2C#N)CC1.
What is the InChIKey of 2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]benzonitrile?
The InChIKey is YECXSSQVSHJXKX-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H23N3O2/c1-18-6-8-19(9-7-18)10-11-20-12-13-21-16-5-3-2-4-15(16)14-17/h2-5H,6-13H2,1H3/p+2.
What are the key properties of 2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]benzonitrile?
2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]benzonitrile has a molecular weight of 291.39 g/mol, XLogP of -1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]benzonitrile is sourced from PubChem (CID 7380430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).