3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile

C15H18N2O2 — CID 90504865

IUPAC3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile
SMILESCOCC1CCCN(C(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C15H18N2O2/c1-19-11-13-5-3-7-17(10-13)15(18)14-6-2-4-12(8-14)9-16/h2,4,6,8,13H,3,5,7,10-11H2,1H3
InChIKeyWWCWNWMQMRJFRI-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.06
Rot. Bonds3

About 3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile

3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile (PubChem CID 90504865) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile
PubChem CID90504865
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile
SMILESCOCC1CCCN(C(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C15H18N2O2/c1-19-11-13-5-3-7-17(10-13)15(18)14-6-2-4-12(8-14)9-16/h2,4,6,8,13H,3,5,7,10-11H2,1H3
InChIKeyWWCWNWMQMRJFRI-UHFFFAOYSA-N
XLogP2.06
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
3-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
CID 56872040
4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile
CID 92900885
4-[(3S)-3-[[3-(piperidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile
CID 92900771
1H-indol-6-yl-[(3R)-3-(methoxymethyl)piperidin-1-yl]methanone
CID 94658936
3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile
CID 94822438
1H-indol-6-yl-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 56724316
[3-(3,4-dimethoxyphenyl)phenyl]-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 118760930
[3-(methoxymethyl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 90504931
(4-bromo-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113339183
[3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
CID 60822292
(3-amino-4-methoxyphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 106585621

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile (CID 90504865) is 3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile is COCC1CCCN(C(=O)c2cccc(C#N)c2)C1.
What is the InChIKey of 3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile?
The InChIKey is WWCWNWMQMRJFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-19-11-13-5-3-7-17(10-13)15(18)14-6-2-4-12(8-14)9-16/h2,4,6,8,13H,3,5,7,10-11H2,1H3.
What are the key properties of 3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile?
3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile has a molecular weight of 258.32 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 90504865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).