3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile

C14H18N2O — CID 113460391

IUPAC3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile
SMILESCOc1cc(C#N)ccc1N1CCC(C)CC1
InChIInChI=1S/C14H18N2O/c1-11-5-7-16(8-6-11)13-4-3-12(10-15)9-14(13)17-2/h3-4,9,11H,5-8H2,1-2H3
InChIKeyQHLPZGDKHYCWBD-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.80
Rot. Bonds2

About 3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile

3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile (PubChem CID 113460391) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile
PubChem CID113460391
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile
SMILESCOc1cc(C#N)ccc1N1CCC(C)CC1
InChIInChI=1S/C14H18N2O/c1-11-5-7-16(8-6-11)13-4-3-12(10-15)9-14(13)17-2/h3-4,9,11H,5-8H2,1-2H3
InChIKeyQHLPZGDKHYCWBD-UHFFFAOYSA-N
XLogP2.80
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile
CID 104849244
4-methyl-3-(4-methylpiperidin-1-yl)benzonitrile
CID 79686652
4-(4-methylpiperidin-1-yl)benzonitrile
CID 3152080
3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 671275
4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile
CID 54934420
4-(3,3-dipropylazetidin-1-yl)-3-methoxybenzonitrile
CID 104849277
3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile
CID 43518180
2-(4-methylpiperidin-1-yl)benzonitrile
CID 14931104
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methoxybenzonitrile
CID 104849281
3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile
CID 104848127
4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile
CID 104849274
1-(4-cyano-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711463

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile?
The IUPAC name of 3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile (CID 113460391) is 3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile is COc1cc(C#N)ccc1N1CCC(C)CC1.
What is the InChIKey of 3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile?
The InChIKey is QHLPZGDKHYCWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-11-5-7-16(8-6-11)13-4-3-12(10-15)9-14(13)17-2/h3-4,9,11H,5-8H2,1-2H3.
What are the key properties of 3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile?
3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 113460391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).