ethane;4-[[2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylamino]methyl]benzonitrile

C22H29N3O2 — CID 143220228

IUPACethane;4-[[2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylamino]methyl]benzonitrile
SMILESCC.Cc1ncc(CCNCc2ccc(C#N)cc2)c2c1OC(C)(C)OC2
InChIInChI=1S/C20H23N3O2.C2H6/c1-14-19-18(13-24-20(2,3)25-19)17(12-23-14)8-9-22-11-16-6-4-15(10-21)5-7-16;1-2/h4-7,12,22H,8-9,11,13H2,1-3H3;1-2H3
InChIKeyVUMYEDJCODIOHD-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.27
Rot. Bonds5

About ethane;4-[[2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylamino]methyl]benzonitrile

ethane;4-[[2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylamino]methyl]benzonitrile (PubChem CID 143220228) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is ethane;4-[[2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Nameethane;4-[[2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylamino]methyl]benzonitrile
PubChem CID143220228
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Nameethane;4-[[2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylamino]methyl]benzonitrile
SMILESCC.Cc1ncc(CCNCc2ccc(C#N)cc2)c2c1OC(C)(C)OC2
InChIInChI=1S/C20H23N3O2.C2H6/c1-14-19-18(13-24-20(2,3)25-19)17(12-23-14)8-9-22-11-16-6-4-15(10-21)5-7-16;1-2/h4-7,12,22H,8-9,11,13H2,1-3H3;1-2H3
InChIKeyVUMYEDJCODIOHD-UHFFFAOYSA-N
XLogP4.27
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[[2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of ethane;4-[[2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylamino]methyl]benzonitrile (CID 143220228) is ethane;4-[[2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for ethane;4-[[2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for ethane;4-[[2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylamino]methyl]benzonitrile is CC.Cc1ncc(CCNCc2ccc(C#N)cc2)c2c1OC(C)(C)OC2.
What is the InChIKey of ethane;4-[[2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylamino]methyl]benzonitrile?
The InChIKey is VUMYEDJCODIOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2.C2H6/c1-14-19-18(13-24-20(2,3)25-19)17(12-23-14)8-9-22-11-16-6-4-15(10-21)5-7-16;1-2/h4-7,12,22H,8-9,11,13H2,1-3H3;1-2H3.
What are the key properties of ethane;4-[[2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylamino]methyl]benzonitrile?
ethane;4-[[2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylamino]methyl]benzonitrile has a molecular weight of 367.49 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 143220228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).