2-benzyl-3-(3-methoxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile

C17H22N2O2 — CID 102957694

IUPAC2-benzyl-3-(3-methoxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile
SMILESCOC1CN(C(=O)C(C#N)Cc2ccccc2)CCC1C
InChIInChI=1S/C17H22N2O2/c1-13-8-9-19(12-16(13)21-2)17(20)15(11-18)10-14-6-4-3-5-7-14/h3-7,13,15-16H,8-10,12H2,1-2H3
InChIKeyDJKSERFCNRABLD-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.25
Rot. Bonds4

About 2-benzyl-3-(3-methoxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile

2-benzyl-3-(3-methoxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile (PubChem CID 102957694) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-benzyl-3-(3-methoxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-benzyl-3-(3-methoxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile
PubChem CID102957694
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name2-benzyl-3-(3-methoxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile
SMILESCOC1CN(C(=O)C(C#N)Cc2ccccc2)CCC1C
InChIInChI=1S/C17H22N2O2/c1-13-8-9-19(12-16(13)21-2)17(20)15(11-18)10-14-6-4-3-5-7-14/h3-7,13,15-16H,8-10,12H2,1-2H3
InChIKeyDJKSERFCNRABLD-UHFFFAOYSA-N
XLogP2.25
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile
CID 103533299
2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile
CID 63979587
2-benzyl-3-[2-(hydroxymethyl)morpholin-4-yl]-3-oxopropanenitrile
CID 81203125
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107036847
2-bromo-1-(3-methoxy-4-methylpiperidin-1-yl)butan-1-one
CID 102956862
2-benzyl-3-(3-methoxy-3-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 107392547
2-amino-1-(3,4-dimethoxypyrrolidin-1-yl)-3-phenylpropan-1-one
CID 103533196
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-3-phenylpropan-1-one
CID 103532839
1-[(2R)-2-cyano-4-phenylbutanoyl]piperidine-4-carboxamide
CID 124733844
2-(aminomethyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 102956893
2-benzyl-3-(2-ethylazepan-1-yl)-3-oxopropanenitrile
CID 104689801
6-(3-methoxy-4-methylpiperidine-1-carbonyl)pyridine-3-carbonitrile
CID 102677644

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(3-methoxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 2-benzyl-3-(3-methoxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile (CID 102957694) is 2-benzyl-3-(3-methoxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-benzyl-3-(3-methoxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-benzyl-3-(3-methoxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile is COC1CN(C(=O)C(C#N)Cc2ccccc2)CCC1C.
What is the InChIKey of 2-benzyl-3-(3-methoxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile?
The InChIKey is DJKSERFCNRABLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-13-8-9-19(12-16(13)21-2)17(20)15(11-18)10-14-6-4-3-5-7-14/h3-7,13,15-16H,8-10,12H2,1-2H3.
What are the key properties of 2-benzyl-3-(3-methoxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile?
2-benzyl-3-(3-methoxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile has a molecular weight of 286.37 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(3-methoxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 102957694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).