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

C17H24N2O2 — CID 102676445

IUPAC4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
SMILESCOC1CN(CCCOc2ccc(C#N)cc2)CCC1C
InChIInChI=1S/C17H24N2O2/c1-14-8-10-19(13-17(14)20-2)9-3-11-21-16-6-4-15(12-18)5-7-16/h4-7,14,17H,3,8-11,13H2,1-2H3
InChIKeyDNLAJMKXJFJTAC-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.68
Rot. Bonds6

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

4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile (PubChem CID 102676445) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
PubChem CID102676445
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
SMILESCOC1CN(CCCOc2ccc(C#N)cc2)CCC1C
InChIInChI=1S/C17H24N2O2/c1-14-8-10-19(13-17(14)20-2)9-3-11-21-16-6-4-15(12-18)5-7-16/h4-7,14,17H,3,8-11,13H2,1-2H3
InChIKeyDNLAJMKXJFJTAC-UHFFFAOYSA-N
XLogP2.68
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
CID 102957784
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046
4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile
CID 22994404
2-[4-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]phenyl]ethanamine
CID 102956585
4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2993269
4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7380226
4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile
CID 71491125
4-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propoxy]benzonitrile
CID 78954854
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea
CID 10136042
1-(6-chlorohexyl)-3-methoxy-4-methylpiperidine
CID 102964339
4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile
CID 67131883

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile?
The IUPAC name of 4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile (CID 102676445) is 4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile is COC1CN(CCCOc2ccc(C#N)cc2)CCC1C.
What is the InChIKey of 4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile?
The InChIKey is DNLAJMKXJFJTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-14-8-10-19(13-17(14)20-2)9-3-11-21-16-6-4-15(12-18)5-7-16/h4-7,14,17H,3,8-11,13H2,1-2H3.
What are the key properties of 4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile?
4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile has a molecular weight of 288.39 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 102676445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).