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

C17H24N2O2 — CID 102957784

IUPAC2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
SMILESCOC1CN(CCCOc2ccccc2C#N)CCC1C
InChIInChI=1S/C17H24N2O2/c1-14-8-10-19(13-17(14)20-2)9-5-11-21-16-7-4-3-6-15(16)12-18/h3-4,6-7,14,17H,5,8-11,13H2,1-2H3
InChIKeyXBVAVMKJBDLTQW-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.68
Rot. Bonds6

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

2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile (PubChem CID 102957784) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
PubChem CID102957784
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
SMILESCOC1CN(CCCOc2ccccc2C#N)CCC1C
InChIInChI=1S/C17H24N2O2/c1-14-8-10-19(13-17(14)20-2)9-5-11-21-16-7-4-3-6-15(16)12-18/h3-4,6-7,14,17H,5,8-11,13H2,1-2H3
InChIKeyXBVAVMKJBDLTQW-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-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile
CID 27186867
4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
CID 102676445
2-[3-(2-methylmorpholin-4-yl)propoxy]benzonitrile
CID 43288613
2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62988696
2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7379961
2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile
CID 142658800
2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile
CID 2996447
2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile
CID 54882660
2-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714068
2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2992837
2-[2-[(3S)-3-[(1S,2R)-2-methoxycyclopentyl]morpholin-4-yl]ethoxy]benzonitrile
CID 129483611
2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]benzonitrile
CID 82752492

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile?
The IUPAC name of 2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile (CID 102957784) is 2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile?
The canonical SMILES for 2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile is COC1CN(CCCOc2ccccc2C#N)CCC1C.
What is the InChIKey of 2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile?
The InChIKey is XBVAVMKJBDLTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-14-8-10-19(13-17(14)20-2)9-5-11-21-16-7-4-3-6-15(16)12-18/h3-4,6-7,14,17H,5,8-11,13H2,1-2H3.
What are the key properties of 2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile?
2-[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 2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 102957784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).