N-(azetidin-3-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide

C26H28N4O2 — CID 171537575

IUPACN-(azetidin-3-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide
SMILES[H]/N=C(\C)c1ccc(Oc2cccc(-c3ccc(C(=O)NC4CNC4)c(C)c3)c2)cc1NC
InChIInChI=1S/C26H28N4O2/c1-16-11-19(7-9-23(16)26(31)30-20-14-29-15-20)18-5-4-6-21(12-18)32-22-8-10-24(17(2)27)25(13-22)28-3/h4-13,20,27-29H,14-15H2,1-3H3,(H,30,31)/b27-17+
InChIKeyDGIWUONEAAHLIJ-WPWMEQJKSA-N
MW428.54 g/mol
LogP4.59
Rot. Bonds7

About N-(azetidin-3-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide

N-(azetidin-3-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide (PubChem CID 171537575) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-(azetidin-3-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-(azetidin-3-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide
PubChem CID171537575
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC NameN-(azetidin-3-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide
SMILES[H]/N=C(\C)c1ccc(Oc2cccc(-c3ccc(C(=O)NC4CNC4)c(C)c3)c2)cc1NC
InChIInChI=1S/C26H28N4O2/c1-16-11-19(7-9-23(16)26(31)30-20-14-29-15-20)18-5-4-6-21(12-18)32-22-8-10-24(17(2)27)25(13-22)28-3/h4-13,20,27-29H,14-15H2,1-3H3,(H,30,31)/b27-17+
InChIKeyDGIWUONEAAHLIJ-WPWMEQJKSA-N
XLogP4.59
TPSA86.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide
CID 171537403
1-[2-(methylamino)-4-[3-[3-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]phenoxy]phenyl]ethylideneazanium
CID 171537401
N-(azetidin-3-yl)-4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-2-methylbenzamide
CID 171537623
[(3R)-3-[6-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-3-oxo-1H-isoindol-2-yl]pentyl]-methylidyneazanium
CID 171537630
ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylazetidin-3-yl)benzamide
CID 171537501
ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;hydrofluoride
CID 171537404
4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-N-(1-ethenylidenepiperidin-1-ium-4-yl)-2-methylbenzamide
CID 171537599
N-(azetidin-3-yl)-4-[4-fluoro-3-(methylamino)phenoxy]pyridine-2-carboxamide
CID 167311123
N-(azetidin-3-yl)-2-fluoro-3-methylbenzamide
CID 81477193
N-cyclopropyl-4-[6-(3,4-difluorophenoxy)-8-(2-iminopropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 87112965
4-bromo-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79689167
2-(2-azaspiro[3.3]heptan-6-yl)-5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-7-fluoro-3H-isoindol-1-one;ethane
CID 171537565

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide?
The IUPAC name of N-(azetidin-3-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide (CID 171537575) is N-(azetidin-3-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-(azetidin-3-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide?
The canonical SMILES for N-(azetidin-3-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide is [H]/N=C(\C)c1ccc(Oc2cccc(-c3ccc(C(=O)NC4CNC4)c(C)c3)c2)cc1NC.
What is the InChIKey of N-(azetidin-3-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide?
The InChIKey is DGIWUONEAAHLIJ-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-16-11-19(7-9-23(16)26(31)30-20-14-29-15-20)18-5-4-6-21(12-18)32-22-8-10-24(17(2)27)25(13-22)28-3/h4-13,20,27-29H,14-15H2,1-3H3,(H,30,31)/b27-17+.
What are the key properties of N-(azetidin-3-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide?
N-(azetidin-3-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide has a molecular weight of 428.54 g/mol, XLogP of 4.59, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide is sourced from PubChem (CID 171537575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).