N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide

C29H32N4O2 — CID 171537403

IUPACN-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide
SMILES[H]/N=C(\C)c1ccc(Oc2cccc(-c3ccc(C(=O)NC4CC5(CNC5)C4)c(C)c3)c2)cc1NC
InChIInChI=1S/C29H32N4O2/c1-18-11-21(7-9-25(18)28(34)33-22-14-29(15-22)16-32-17-29)20-5-4-6-23(12-20)35-24-8-10-26(19(2)30)27(13-24)31-3/h4-13,22,30-32H,14-17H2,1-3H3,(H,33,34)/b30-19+
InChIKeyQZSFQVLJLHYLTE-NDZAJKAJSA-N
MW468.60 g/mol
LogP5.37
Rot. Bonds7

About N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide

N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide (PubChem CID 171537403) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide
PubChem CID171537403
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC NameN-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide
SMILES[H]/N=C(\C)c1ccc(Oc2cccc(-c3ccc(C(=O)NC4CC5(CNC5)C4)c(C)c3)c2)cc1NC
InChIInChI=1S/C29H32N4O2/c1-18-11-21(7-9-25(18)28(34)33-22-14-29(15-22)16-32-17-29)20-5-4-6-23(12-20)35-24-8-10-26(19(2)30)27(13-24)31-3/h4-13,22,30-32H,14-17H2,1-3H3,(H,33,34)/b30-19+
InChIKeyQZSFQVLJLHYLTE-NDZAJKAJSA-N
XLogP5.37
TPSA86.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.37
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-ethylbenzamide
CID 171537782
N-(azetidin-3-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide
CID 171537575
1-[2-(methylamino)-4-[3-[3-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]phenoxy]phenyl]ethylideneazanium
CID 171537401
[(3R)-3-[6-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-3-oxo-1H-isoindol-2-yl]pentyl]-methylidyneazanium
CID 171537630
N-(azetidin-3-yl)-4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-2-methylbenzamide
CID 171537623
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
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
2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide
CID 171537594
ethane;4-[4-[[6-ethanimidoyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]-2-methylbenzamide
CID 171537133
2-ethanimidoyl-N-methyl-5-(1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl)aniline
CID 177061440

Frequently Asked Questions

What is the IUPAC name of N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide?
The IUPAC name of N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide (CID 171537403) is N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide?
The canonical SMILES for N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide is [H]/N=C(\C)c1ccc(Oc2cccc(-c3ccc(C(=O)NC4CC5(CNC5)C4)c(C)c3)c2)cc1NC.
What is the InChIKey of N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide?
The InChIKey is QZSFQVLJLHYLTE-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-18-11-21(7-9-25(18)28(34)33-22-14-29(15-22)16-32-17-29)20-5-4-6-23(12-20)35-24-8-10-26(19(2)30)27(13-24)31-3/h4-13,22,30-32H,14-17H2,1-3H3,(H,33,34)/b30-19+.
What are the key properties of N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide?
N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide has a molecular weight of 468.60 g/mol, XLogP of 5.37, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide is sourced from PubChem (CID 171537403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).