2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile

C17H22N2O2 — CID 63979587

IUPAC2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile
SMILESCOCC1CCN(C(=O)C(C#N)Cc2ccccc2)CC1
InChIInChI=1S/C17H22N2O2/c1-21-13-15-7-9-19(10-8-15)17(20)16(12-18)11-14-5-3-2-4-6-14/h2-6,15-16H,7-11,13H2,1H3
InChIKeyVDYCXAIKMNBPLW-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.25
Rot. Bonds5

About 2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile

2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 63979587) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile
PubChem CID63979587
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile
SMILESCOCC1CCN(C(=O)C(C#N)Cc2ccccc2)CC1
InChIInChI=1S/C17H22N2O2/c1-21-13-15-7-9-19(10-8-15)17(20)16(12-18)11-14-5-3-2-4-6-14/h2-6,15-16H,7-11,13H2,1H3
InChIKeyVDYCXAIKMNBPLW-UHFFFAOYSA-N
XLogP2.25
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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-(aminomethyl)-1-[4-(methoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 63972715
2-benzyl-3-(3-methoxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 102957694
2-[4-(methoxymethyl)piperidine-1-carbonyl]butanenitrile
CID 63979968
2-chloro-1-[4-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 63972711
2-amino-1-[4-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 63979773
(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid
CID 120782370
2-benzyl-3-(3-methoxy-3-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 107392547
phenyl 4-(methoxymethyl)piperidine-1-carboxylate
CID 63999252
1-[(2R)-2-cyano-4-phenylbutanoyl]piperidine-4-carboxamide
CID 124733844
2-benzyl-3-(2-ethylazepan-1-yl)-3-oxopropanenitrile
CID 104689801
2-benzyl-3-[2-(hydroxymethyl)morpholin-4-yl]-3-oxopropanenitrile
CID 81203125

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile (CID 63979587) is 2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile is COCC1CCN(C(=O)C(C#N)Cc2ccccc2)CC1.
What is the InChIKey of 2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is VDYCXAIKMNBPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-21-13-15-7-9-19(10-8-15)17(20)16(12-18)11-14-5-3-2-4-6-14/h2-6,15-16H,7-11,13H2,1H3.
What are the key properties of 2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile?
2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 286.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 63979587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).