3-[(2-methyl-3-piperazin-1-ylphenoxy)methyl]benzonitrile

C19H21N3O — CID 25263306

IUPAC3-[(2-methyl-3-piperazin-1-ylphenoxy)methyl]benzonitrile
SMILESCc1c(OCc2cccc(C#N)c2)cccc1N1CCNCC1
InChIInChI=1S/C19H21N3O/c1-15-18(22-10-8-21-9-11-22)6-3-7-19(15)23-14-17-5-2-4-16(12-17)13-20/h2-7,12,21H,8-11,14H2,1H3
InChIKeyLVESXSHMCQYEOI-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.86
Rot. Bonds4

About 3-[(2-methyl-3-piperazin-1-ylphenoxy)methyl]benzonitrile

3-[(2-methyl-3-piperazin-1-ylphenoxy)methyl]benzonitrile (PubChem CID 25263306) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-[(2-methyl-3-piperazin-1-ylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-methyl-3-piperazin-1-ylphenoxy)methyl]benzonitrile
PubChem CID25263306
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name3-[(2-methyl-3-piperazin-1-ylphenoxy)methyl]benzonitrile
SMILESCc1c(OCc2cccc(C#N)c2)cccc1N1CCNCC1
InChIInChI=1S/C19H21N3O/c1-15-18(22-10-8-21-9-11-22)6-3-7-19(15)23-14-17-5-2-4-16(12-17)13-20/h2-7,12,21H,8-11,14H2,1H3
InChIKeyLVESXSHMCQYEOI-UHFFFAOYSA-N
XLogP2.86
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-piperazin-1-ylphenoxy)methyl]benzonitrile?
The IUPAC name of 3-[(2-methyl-3-piperazin-1-ylphenoxy)methyl]benzonitrile (CID 25263306) is 3-[(2-methyl-3-piperazin-1-ylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-methyl-3-piperazin-1-ylphenoxy)methyl]benzonitrile?
The canonical SMILES for 3-[(2-methyl-3-piperazin-1-ylphenoxy)methyl]benzonitrile is Cc1c(OCc2cccc(C#N)c2)cccc1N1CCNCC1.
What is the InChIKey of 3-[(2-methyl-3-piperazin-1-ylphenoxy)methyl]benzonitrile?
The InChIKey is LVESXSHMCQYEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-15-18(22-10-8-21-9-11-22)6-3-7-19(15)23-14-17-5-2-4-16(12-17)13-20/h2-7,12,21H,8-11,14H2,1H3.
What are the key properties of 3-[(2-methyl-3-piperazin-1-ylphenoxy)methyl]benzonitrile?
3-[(2-methyl-3-piperazin-1-ylphenoxy)methyl]benzonitrile has a molecular weight of 307.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-piperazin-1-ylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 25263306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).