anisole;3-[[(3R)-3-methylpiperidin-3-yl]methoxy]benzonitrile

C21H26N2O2 — CID 145270467

IUPACanisole;3-[[(3R)-3-methylpiperidin-3-yl]methoxy]benzonitrile
SMILESCOc1ccccc1.C[C@@]1(COc2cccc(C#N)c2)CCCNC1
InChIInChI=1S/C14H18N2O.C7H8O/c1-14(6-3-7-16-10-14)11-17-13-5-2-4-12(8-13)9-15;1-8-7-5-3-2-4-6-7/h2,4-5,8,16H,3,6-7,10-11H2,1H3;2-6H,1H3/t14-;/m1./s1
InChIKeyWXLXKNISSQTFKP-PFEQFJNWSA-N
MW338.45 g/mol
LogP4.02
Rot. Bonds4

About anisole;3-[[(3R)-3-methylpiperidin-3-yl]methoxy]benzonitrile

anisole;3-[[(3R)-3-methylpiperidin-3-yl]methoxy]benzonitrile (PubChem CID 145270467) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is anisole;3-[[(3R)-3-methylpiperidin-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Nameanisole;3-[[(3R)-3-methylpiperidin-3-yl]methoxy]benzonitrile
PubChem CID145270467
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Nameanisole;3-[[(3R)-3-methylpiperidin-3-yl]methoxy]benzonitrile
SMILESCOc1ccccc1.C[C@@]1(COc2cccc(C#N)c2)CCCNC1
InChIInChI=1S/C14H18N2O.C7H8O/c1-14(6-3-7-16-10-14)11-17-13-5-2-4-12(8-13)9-15;1-8-7-5-3-2-4-6-7/h2,4-5,8,16H,3,6-7,10-11H2,1H3;2-6H,1H3/t14-;/m1./s1
InChIKeyWXLXKNISSQTFKP-PFEQFJNWSA-N
XLogP4.02
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of anisole;3-[[(3R)-3-methylpiperidin-3-yl]methoxy]benzonitrile?
The IUPAC name of anisole;3-[[(3R)-3-methylpiperidin-3-yl]methoxy]benzonitrile (CID 145270467) is anisole;3-[[(3R)-3-methylpiperidin-3-yl]methoxy]benzonitrile.
What is the SMILES notation for anisole;3-[[(3R)-3-methylpiperidin-3-yl]methoxy]benzonitrile?
The canonical SMILES for anisole;3-[[(3R)-3-methylpiperidin-3-yl]methoxy]benzonitrile is COc1ccccc1.C[C@@]1(COc2cccc(C#N)c2)CCCNC1.
What is the InChIKey of anisole;3-[[(3R)-3-methylpiperidin-3-yl]methoxy]benzonitrile?
The InChIKey is WXLXKNISSQTFKP-PFEQFJNWSA-N. The full InChI is InChI=1S/C14H18N2O.C7H8O/c1-14(6-3-7-16-10-14)11-17-13-5-2-4-12(8-13)9-15;1-8-7-5-3-2-4-6-7/h2,4-5,8,16H,3,6-7,10-11H2,1H3;2-6H,1H3/t14-;/m1./s1.
What are the key properties of anisole;3-[[(3R)-3-methylpiperidin-3-yl]methoxy]benzonitrile?
anisole;3-[[(3R)-3-methylpiperidin-3-yl]methoxy]benzonitrile has a molecular weight of 338.45 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;3-[[(3R)-3-methylpiperidin-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 145270467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).