4-[[1-(naphthalen-1-ylmethyl)piperidin-3-yl]methoxymethyl]benzonitrile

C25H26N2O — CID 142630168

IUPAC4-[[1-(naphthalen-1-ylmethyl)piperidin-3-yl]methoxymethyl]benzonitrile
SMILESN#Cc1ccc(COCC2CCCN(Cc3cccc4ccccc34)C2)cc1
InChIInChI=1S/C25H26N2O/c26-15-20-10-12-21(13-11-20)18-28-19-22-5-4-14-27(16-22)17-24-8-3-7-23-6-1-2-9-25(23)24/h1-3,6-13,22H,4-5,14,16-19H2
InChIKeyDBSDODDBGCACIG-UHFFFAOYSA-N
MW370.50 g/mol
LogP5.14
Rot. Bonds6

About 4-[[1-(naphthalen-1-ylmethyl)piperidin-3-yl]methoxymethyl]benzonitrile

4-[[1-(naphthalen-1-ylmethyl)piperidin-3-yl]methoxymethyl]benzonitrile (PubChem CID 142630168) has the molecular formula C25H26N2O and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-[[1-(naphthalen-1-ylmethyl)piperidin-3-yl]methoxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-(naphthalen-1-ylmethyl)piperidin-3-yl]methoxymethyl]benzonitrile
PubChem CID142630168
Molecular FormulaC25H26N2O
Molecular Weight370.50 g/mol
Exact Mass370.20
IUPAC Name4-[[1-(naphthalen-1-ylmethyl)piperidin-3-yl]methoxymethyl]benzonitrile
SMILESN#Cc1ccc(COCC2CCCN(Cc3cccc4ccccc34)C2)cc1
InChIInChI=1S/C25H26N2O/c26-15-20-10-12-21(13-11-20)18-28-19-22-5-4-14-27(16-22)17-24-8-3-7-23-6-1-2-9-25(23)24/h1-3,6-13,22H,4-5,14,16-19H2
InChIKeyDBSDODDBGCACIG-UHFFFAOYSA-N
XLogP5.14
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(naphthalen-1-ylmethyl)piperidin-3-yl]methoxymethyl]benzonitrile?
The IUPAC name of 4-[[1-(naphthalen-1-ylmethyl)piperidin-3-yl]methoxymethyl]benzonitrile (CID 142630168) is 4-[[1-(naphthalen-1-ylmethyl)piperidin-3-yl]methoxymethyl]benzonitrile.
What is the SMILES notation for 4-[[1-(naphthalen-1-ylmethyl)piperidin-3-yl]methoxymethyl]benzonitrile?
The canonical SMILES for 4-[[1-(naphthalen-1-ylmethyl)piperidin-3-yl]methoxymethyl]benzonitrile is N#Cc1ccc(COCC2CCCN(Cc3cccc4ccccc34)C2)cc1.
What is the InChIKey of 4-[[1-(naphthalen-1-ylmethyl)piperidin-3-yl]methoxymethyl]benzonitrile?
The InChIKey is DBSDODDBGCACIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O/c26-15-20-10-12-21(13-11-20)18-28-19-22-5-4-14-27(16-22)17-24-8-3-7-23-6-1-2-9-25(23)24/h1-3,6-13,22H,4-5,14,16-19H2.
What are the key properties of 4-[[1-(naphthalen-1-ylmethyl)piperidin-3-yl]methoxymethyl]benzonitrile?
4-[[1-(naphthalen-1-ylmethyl)piperidin-3-yl]methoxymethyl]benzonitrile has a molecular weight of 370.50 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(naphthalen-1-ylmethyl)piperidin-3-yl]methoxymethyl]benzonitrile is sourced from PubChem (CID 142630168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).