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

C28H31N3O3 — CID 143220255

IUPAC4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;ethane
SMILESCC.CCC1(C)OCc2c(CNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)cnc(C)c2O1
InChIInChI=1S/C26H25N3O3.C2H6/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;1-2/h5-12,14H,4,15-16H2,1-3H3,(H,29,30);1-2H3
InChIKeyJVKYIOPZTWWTHC-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.92
Rot. Bonds5

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

4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;ethane (PubChem CID 143220255) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 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;ethane.

Molecular Properties

Compound Name4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;ethane
PubChem CID143220255
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;ethane
SMILESCC.CCC1(C)OCc2c(CNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)cnc(C)c2O1
InChIInChI=1S/C26H25N3O3.C2H6/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;1-2/h5-12,14H,4,15-16H2,1-3H3,(H,29,30);1-2H3
InChIKeyJVKYIOPZTWWTHC-UHFFFAOYSA-N
XLogP5.92
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide
CID 143220256
(3S)-3-(4-cyanophenyl)-3-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]propanoic acid
CID 68895776
4-(6-nitro-3-pyridinyl)benzoic acid;4-(6-nitro-3-pyridinyl)-N-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanamine
CID 159447280
ethane;4-[[2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylamino]methyl]benzonitrile
CID 143220228
4-cyano-N-[[5-[(4-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide
CID 68644479
(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile
CID 160586477
4-[[4-cyano-N-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]anilino]methyl]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]benzonitrile
CID 158807760
4-cyano-N-[(2,5-dimethylfuran-3-yl)methyl]benzamide
CID 90536031
4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile
CID 159429051
4-cyano-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61343888
ethane;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile
CID 142107183
4-cyano-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide
CID 65243956

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;ethane?
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;ethane (CID 143220255) is 4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;ethane.
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;ethane?
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;ethane is CC.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;ethane?
The InChIKey is JVKYIOPZTWWTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3.C2H6/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;1-2/h5-12,14H,4,15-16H2,1-3H3,(H,29,30);1-2H3.
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;ethane?
4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;ethane has a molecular weight of 457.57 g/mol, XLogP of 5.92, 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;ethane is sourced from PubChem (CID 143220255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).