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

C22H29N3O2 — CID 142107183

IUPACethane;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile
SMILESCC.CC.Cc1ncc(/C=N/c2ccc(C#N)cc2)c2c1OC(C)(C)OC2
InChIInChI=1S/C18H17N3O2.2C2H6/c1-12-17-16(11-22-18(2,3)23-17)14(9-20-12)10-21-15-6-4-13(8-19)5-7-15;2*1-2/h4-7,9-10H,11H2,1-3H3;2*1-2H3/b21-10+;;
InChIKeyUYMFTFNUCWPFHJ-GDUPHPTFSA-N
MW367.49 g/mol
LogP5.71
Rot. Bonds2

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

ethane;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile (PubChem CID 142107183) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is ethane;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile.

Molecular Properties

Compound Nameethane;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile
PubChem CID142107183
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Nameethane;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile
SMILESCC.CC.Cc1ncc(/C=N/c2ccc(C#N)cc2)c2c1OC(C)(C)OC2
InChIInChI=1S/C18H17N3O2.2C2H6/c1-12-17-16(11-22-18(2,3)23-17)14(9-20-12)10-21-15-6-4-13(8-19)5-7-15;2*1-2/h4-7,9-10H,11H2,1-3H3;2*1-2H3/b21-10+;;
InChIKeyUYMFTFNUCWPFHJ-GDUPHPTFSA-N
XLogP5.71
TPSA67.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile?
The IUPAC name of ethane;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile (CID 142107183) is ethane;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile.
What is the SMILES notation for ethane;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile?
The canonical SMILES for ethane;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile is CC.CC.Cc1ncc(/C=N/c2ccc(C#N)cc2)c2c1OC(C)(C)OC2.
What is the InChIKey of ethane;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile?
The InChIKey is UYMFTFNUCWPFHJ-GDUPHPTFSA-N. The full InChI is InChI=1S/C18H17N3O2.2C2H6/c1-12-17-16(11-22-18(2,3)23-17)14(9-20-12)10-21-15-6-4-13(8-19)5-7-15;2*1-2/h4-7,9-10H,11H2,1-3H3;2*1-2H3/b21-10+;;.
What are the key properties of ethane;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile?
ethane;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile has a molecular weight of 367.49 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile is sourced from PubChem (CID 142107183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).