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

C17H22N2O2 — CID 107392547

IUPAC2-benzyl-3-(3-methoxy-3-methylpiperidin-1-yl)-3-oxopropanenitrile
SMILESCOC1(C)CCCN(C(=O)C(C#N)Cc2ccccc2)C1
InChIInChI=1S/C17H22N2O2/c1-17(21-2)9-6-10-19(13-17)16(20)15(12-18)11-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-11,13H2,1-2H3
InChIKeyNHKVIGGSAWXGSP-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.40
Rot. Bonds4

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

2-benzyl-3-(3-methoxy-3-methylpiperidin-1-yl)-3-oxopropanenitrile (PubChem CID 107392547) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-benzyl-3-(3-methoxy-3-methylpiperidin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-benzyl-3-(3-methoxy-3-methylpiperidin-1-yl)-3-oxopropanenitrile
PubChem CID107392547
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-benzyl-3-(3-methoxy-3-methylpiperidin-1-yl)-3-oxopropanenitrile
SMILESCOC1(C)CCCN(C(=O)C(C#N)Cc2ccccc2)C1
InChIInChI=1S/C17H22N2O2/c1-17(21-2)9-6-10-19(13-17)16(20)15(12-18)11-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-11,13H2,1-2H3
InChIKeyNHKVIGGSAWXGSP-UHFFFAOYSA-N
XLogP2.40
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropanenitrile
CID 63217774
benzyl 3-methoxy-3-methylpiperidine-1-carboxylate
CID 130477377
2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile
CID 63979587
2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile
CID 103533299
2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 82117724
2-benzyl-3-(3-methoxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 102957694
2,2-difluoro-1-(3-methoxy-3-methylpiperidin-1-yl)ethanone
CID 107395949
1-(3-hydroxy-3-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107036046
2-amino-1-(3,3-dimethylpiperidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119295543
2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile
CID 82120552
1-[(2S)-2-amino-3-phenylpropanoyl]-3-methylpiperidine-3-carboxylic acid
CID 63134188
2-benzyl-3-[2-(hydroxymethyl)morpholin-4-yl]-3-oxopropanenitrile
CID 81203125

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(3-methoxy-3-methylpiperidin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 2-benzyl-3-(3-methoxy-3-methylpiperidin-1-yl)-3-oxopropanenitrile (CID 107392547) is 2-benzyl-3-(3-methoxy-3-methylpiperidin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-benzyl-3-(3-methoxy-3-methylpiperidin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-benzyl-3-(3-methoxy-3-methylpiperidin-1-yl)-3-oxopropanenitrile is COC1(C)CCCN(C(=O)C(C#N)Cc2ccccc2)C1.
What is the InChIKey of 2-benzyl-3-(3-methoxy-3-methylpiperidin-1-yl)-3-oxopropanenitrile?
The InChIKey is NHKVIGGSAWXGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(21-2)9-6-10-19(13-17)16(20)15(12-18)11-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-11,13H2,1-2H3.
What are the key properties of 2-benzyl-3-(3-methoxy-3-methylpiperidin-1-yl)-3-oxopropanenitrile?
2-benzyl-3-(3-methoxy-3-methylpiperidin-1-yl)-3-oxopropanenitrile has a molecular weight of 286.38 g/mol, XLogP of 2.40, 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-3-methylpiperidin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 107392547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).