2-methoxy-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzonitrile

C16H22N2O2 — CID 107392633

IUPAC2-methoxy-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzonitrile
SMILESCOc1cc(CN2CCCC(C)(OC)C2)ccc1C#N
InChIInChI=1S/C16H22N2O2/c1-16(20-3)7-4-8-18(12-16)11-13-5-6-14(10-17)15(9-13)19-2/h5-6,9H,4,7-8,11-12H2,1-3H3
InChIKeyAPBTUIGNSGFPQZ-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.57
Rot. Bonds4

About 2-methoxy-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzonitrile

2-methoxy-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzonitrile (PubChem CID 107392633) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-methoxy-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzonitrile
PubChem CID107392633
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-methoxy-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzonitrile
SMILESCOc1cc(CN2CCCC(C)(OC)C2)ccc1C#N
InChIInChI=1S/C16H22N2O2/c1-16(20-3)7-4-8-18(12-16)11-13-5-6-14(10-17)15(9-13)19-2/h5-6,9H,4,7-8,11-12H2,1-3H3
InChIKeyAPBTUIGNSGFPQZ-UHFFFAOYSA-N
XLogP2.57
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 106792610
4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline
CID 107390674
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid
CID 107393386
2-[2-(3-methoxy-3-methylpiperidin-1-yl)ethoxy]benzonitrile
CID 107392613
2-methoxy-4-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 106792751
2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 106788353
4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792748
5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 65344066
2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 106788215
2-(3-methoxy-3-methylpiperidin-1-yl)acetonitrile
CID 107392603
4-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788298

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzonitrile (CID 107392633) is 2-methoxy-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzonitrile is COc1cc(CN2CCCC(C)(OC)C2)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzonitrile?
The InChIKey is APBTUIGNSGFPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-16(20-3)7-4-8-18(12-16)11-13-5-6-14(10-17)15(9-13)19-2/h5-6,9H,4,7-8,11-12H2,1-3H3.
What are the key properties of 2-methoxy-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzonitrile?
2-methoxy-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 107392633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).