2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile

C16H22N2O2 — CID 62988696

IUPAC2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile
SMILESCC1CN(CCCOc2ccccc2C#N)CCCO1
InChIInChI=1S/C16H22N2O2/c1-14-13-18(8-4-10-19-14)9-5-11-20-16-7-3-2-6-15(16)12-17/h2-3,6-7,14H,4-5,8-11,13H2,1H3
InChIKeyUUGOQRGDFYERET-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.44
Rot. Bonds5

About 2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile

2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile (PubChem CID 62988696) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile
PubChem CID62988696
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile
SMILESCC1CN(CCCOc2ccccc2C#N)CCCO1
InChIInChI=1S/C16H22N2O2/c1-14-13-18(8-4-10-19-14)9-5-11-20-16-7-3-2-6-15(16)12-17/h2-3,6-7,14H,4-5,8-11,13H2,1H3
InChIKeyUUGOQRGDFYERET-UHFFFAOYSA-N
XLogP2.44
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.44
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-(2-methylmorpholin-4-yl)propoxy]benzonitrile
CID 43288613
2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]aniline
CID 62987901
2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7379961
2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile
CID 2996447
2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62989022
2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile
CID 27186867
(2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane
CID 99945435
2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzonitrile
CID 7394111
2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
CID 102957784
[2-[2-(2-methyl-1,4-oxazepan-4-yl)ethoxy]phenyl]methanamine
CID 62987404
2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile
CID 142658800
2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile
CID 54882660

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile?
The IUPAC name of 2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile (CID 62988696) is 2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile.
What is the SMILES notation for 2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile?
The canonical SMILES for 2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile is CC1CN(CCCOc2ccccc2C#N)CCCO1.
What is the InChIKey of 2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile?
The InChIKey is UUGOQRGDFYERET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-14-13-18(8-4-10-19-14)9-5-11-20-16-7-3-2-6-15(16)12-17/h2-3,6-7,14H,4-5,8-11,13H2,1H3.
What are the key properties of 2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile?
2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile is sourced from PubChem (CID 62988696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).