4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide

C26H25N3O3 — CID 143220256

IUPAC4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide
SMILESCCC1(C)OCc2c(CNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)cnc(C)c2O1
InChIInChI=1S/C26H25N3O3/c1-4-26(3)31-16-23-22(14-28-17(2)24(23)32-26)15-29-25(30)21-11-9-20(10-12-21)19-7-5-18(13-27)6-8-19/h5-12,14H,4,15-16H2,1-3H3,(H,29,30)
InChIKeyQKXYCYHPDRKIOM-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.89
Rot. Bonds5

About 4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide

4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide (PubChem CID 143220256) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide
PubChem CID143220256
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide
SMILESCCC1(C)OCc2c(CNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)cnc(C)c2O1
InChIInChI=1S/C26H25N3O3/c1-4-26(3)31-16-23-22(14-28-17(2)24(23)32-26)15-29-25(30)21-11-9-20(10-12-21)19-7-5-18(13-27)6-8-19/h5-12,14H,4,15-16H2,1-3H3,(H,29,30)
InChIKeyQKXYCYHPDRKIOM-UHFFFAOYSA-N
XLogP4.89
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide?
The IUPAC name of 4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide (CID 143220256) is 4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide.
What is the SMILES notation for 4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide?
The canonical SMILES for 4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide is CCC1(C)OCc2c(CNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)cnc(C)c2O1.
What is the InChIKey of 4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide?
The InChIKey is QKXYCYHPDRKIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-4-26(3)31-16-23-22(14-28-17(2)24(23)32-26)15-29-25(30)21-11-9-20(10-12-21)19-7-5-18(13-27)6-8-19/h5-12,14H,4,15-16H2,1-3H3,(H,29,30).
What are the key properties of 4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide?
4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide has a molecular weight of 427.50 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide is sourced from PubChem (CID 143220256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).