2-methoxy-5-[[4-(oxan-4-yl)piperidin-1-yl]methyl]benzonitrile

C19H26N2O2 — CID 84589683

IUPAC2-methoxy-5-[[4-(oxan-4-yl)piperidin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(CN2CCC(C3CCOCC3)CC2)cc1C#N
InChIInChI=1S/C19H26N2O2/c1-22-19-3-2-15(12-18(19)13-20)14-21-8-4-16(5-9-21)17-6-10-23-11-7-17/h2-3,12,16-17H,4-11,14H2,1H3
InChIKeyILMWIXUTBYTNFP-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.21
Rot. Bonds4

About 2-methoxy-5-[[4-(oxan-4-yl)piperidin-1-yl]methyl]benzonitrile

2-methoxy-5-[[4-(oxan-4-yl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 84589683) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-methoxy-5-[[4-(oxan-4-yl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[[4-(oxan-4-yl)piperidin-1-yl]methyl]benzonitrile
PubChem CID84589683
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name2-methoxy-5-[[4-(oxan-4-yl)piperidin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(CN2CCC(C3CCOCC3)CC2)cc1C#N
InChIInChI=1S/C19H26N2O2/c1-22-19-3-2-15(12-18(19)13-20)14-21-8-4-16(5-9-21)17-6-10-23-11-7-17/h2-3,12,16-17H,4-11,14H2,1H3
InChIKeyILMWIXUTBYTNFP-UHFFFAOYSA-N
XLogP3.21
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-[(4-propylpiperidin-1-yl)methyl]benzonitrile
CID 65343978
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392107
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile
CID 65344017
5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methoxybenzonitrile
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5-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-methoxybenzonitrile
CID 114397814
2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 65341117
5-[(3-ethylmorpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 65344113
4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792748
2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 65344217
4-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788298
5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344025

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[4-(oxan-4-yl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-methoxy-5-[[4-(oxan-4-yl)piperidin-1-yl]methyl]benzonitrile (CID 84589683) is 2-methoxy-5-[[4-(oxan-4-yl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[[4-(oxan-4-yl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[[4-(oxan-4-yl)piperidin-1-yl]methyl]benzonitrile is COc1ccc(CN2CCC(C3CCOCC3)CC2)cc1C#N.
What is the InChIKey of 2-methoxy-5-[[4-(oxan-4-yl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is ILMWIXUTBYTNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-22-19-3-2-15(12-18(19)13-20)14-21-8-4-16(5-9-21)17-6-10-23-11-7-17/h2-3,12,16-17H,4-11,14H2,1H3.
What are the key properties of 2-methoxy-5-[[4-(oxan-4-yl)piperidin-1-yl]methyl]benzonitrile?
2-methoxy-5-[[4-(oxan-4-yl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 314.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[4-(oxan-4-yl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 84589683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).