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

C44H43N7O4 — CID 158807760

IUPAC4-[[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
SMILESCc1ncc(CN(Cc2ccc(C#N)cc2)c2ccc(C#N)cc2)c2c1OC(C)(C)OC2.Cc1ncc(CNc2ccc(C#N)cc2)c2c1OC(C)(C)OC2
InChIInChI=1S/C26H24N4O2.C18H19N3O2/c1-18-25-24(17-31-26(2,3)32-25)22(14-29-18)16-30(23-10-8-20(13-28)9-11-23)15-21-6-4-19(12-27)5-7-21;1-12-17-16(11-22-18(2,3)23-17)14(9-20-12)10-21-15-6-4-13(8-19)5-7-15/h4-11,14H,15-17H2,1-3H3;4-7,9,21H,10-11H2,1-3H3
InChIKeyIUHMKHNDYHGGSL-UHFFFAOYSA-N
MW733.87 g/mol
LogP8.50
Rot. Bonds8

About 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

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 (PubChem CID 158807760) has the molecular formula C44H43N7O4 and a molecular weight of 733.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID158807760
Molecular FormulaC44H43N7O4
Molecular Weight733.87 g/mol
Exact Mass733.34
IUPAC Name4-[[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
SMILESCc1ncc(CN(Cc2ccc(C#N)cc2)c2ccc(C#N)cc2)c2c1OC(C)(C)OC2.Cc1ncc(CNc2ccc(C#N)cc2)c2c1OC(C)(C)OC2
InChIInChI=1S/C26H24N4O2.C18H19N3O2/c1-18-25-24(17-31-26(2,3)32-25)22(14-29-18)16-30(23-10-8-20(13-28)9-11-23)15-21-6-4-19(12-27)5-7-21;1-12-17-16(11-22-18(2,3)23-17)14(9-20-12)10-21-15-6-4-13(8-19)5-7-15/h4-11,14H,15-17H2,1-3H3;4-7,9,21H,10-11H2,1-3H3
InChIKeyIUHMKHNDYHGGSL-UHFFFAOYSA-N
XLogP8.50
TPSA149.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.87
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 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

ethane;4-[[2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylamino]methyl]benzonitrile
CID 143220228
(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-[[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
ethane;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile
CID 142107183
4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide
CID 143220256
4-aminobenzonitrile;ethyl 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidate;4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidamide;methane;triiodovanadium;2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile
CID 158160133
4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile
CID 68644152
4-[(5-methylpyrazin-2-yl)methylamino]benzonitrile
CID 62845592
4-[[[6-(diethylamino)-3-pyridinyl]amino]methyl]benzonitrile
CID 43697331
N-(4-cyanophenyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256337
2-[benzyl(ethyl)amino]-N-(4-cyanophenyl)pyrimidine-5-carboxamide
CID 109258516
4-[(6-methyl-5-phenylmethoxy-3-pyridinyl)methylamino]benzonitrile
CID 143226328

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncc(CN(Cc2ccc(C#N)cc2)c2ccc(C#N)cc2)c2c1OC(C)(C)OC2.Cc1ncc(CNc2ccc(C#N)cc2)c2c1OC(C)(C)OC2.
What is the InChIKey of 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?
The InChIKey is IUHMKHNDYHGGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2.C18H19N3O2/c1-18-25-24(17-31-26(2,3)32-25)22(14-29-18)16-30(23-10-8-20(13-28)9-11-23)15-21-6-4-19(12-27)5-7-21;1-12-17-16(11-22-18(2,3)23-17)14(9-20-12)10-21-15-6-4-13(8-19)5-7-15/h4-11,14H,15-17H2,1-3H3;4-7,9,21H,10-11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 733.87 g/mol, XLogP of 8.50, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158807760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).