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

C30H34N4O2 — CID 171537782

IUPACN-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-ethylbenzamide
SMILES[H]/N=C(\C)c1ccc(Oc2cccc(-c3ccc(C(=O)NC4CC5(CNC5)C4)c(CC)c3)c2)cc1NC
InChIInChI=1S/C30H34N4O2/c1-4-20-12-22(8-10-27(20)29(35)34-23-15-30(16-23)17-33-18-30)21-6-5-7-24(13-21)36-25-9-11-26(19(2)31)28(14-25)32-3/h5-14,23,31-33H,4,15-18H2,1-3H3,(H,34,35)/b31-19+
InChIKeyOGMCJMBOPNCIKF-ZCTHSVRISA-N
MW482.63 g/mol
LogP5.62
Rot. Bonds8

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

N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-ethylbenzamide (PubChem CID 171537782) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-ethylbenzamide.

Molecular Properties

Compound NameN-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-ethylbenzamide
PubChem CID171537782
Molecular FormulaC30H34N4O2
Molecular Weight482.63 g/mol
Exact Mass482.27
IUPAC NameN-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-ethylbenzamide
SMILES[H]/N=C(\C)c1ccc(Oc2cccc(-c3ccc(C(=O)NC4CC5(CNC5)C4)c(CC)c3)c2)cc1NC
InChIInChI=1S/C30H34N4O2/c1-4-20-12-22(8-10-27(20)29(35)34-23-15-30(16-23)17-33-18-30)21-6-5-7-24(13-21)36-25-9-11-26(19(2)31)28(14-25)32-3/h5-14,23,31-33H,4,15-18H2,1-3H3,(H,34,35)/b31-19+
InChIKeyOGMCJMBOPNCIKF-ZCTHSVRISA-N
XLogP5.62
TPSA86.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.62
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
N-(azetidin-3-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide
CID 171537575
2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide
CID 171537594
[(3R)-3-[6-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-3-oxo-1H-isoindol-2-yl]pentyl]-methylidyneazanium
CID 171537630
1-[2-(methylamino)-4-[3-[3-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]phenoxy]phenyl]ethylideneazanium
CID 171537401
N-[3-(dimethylamino)cyclobutyl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
CID 171537571
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
2-ethyl-N-(1-ethylpyrrolidin-3-yl)-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
CID 174247797
N-[(2S,3S)-1,2-dimethylazetidin-3-yl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
CID 171537423
2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-methylbenzamide
CID 171537685
4-[4-[4-ethanimidoyl-3-fluoro-5-(methylamino)phenoxy]-2-pyridinyl]-2-ethylbenzamide
CID 171537317
N-(azetidin-3-yl)-4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-2-methylbenzamide
CID 171537623

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-ethylbenzamide?
The IUPAC name of N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-ethylbenzamide (CID 171537782) is N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-ethylbenzamide.
What is the SMILES notation for N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-ethylbenzamide?
The canonical SMILES for N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-ethylbenzamide is [H]/N=C(\C)c1ccc(Oc2cccc(-c3ccc(C(=O)NC4CC5(CNC5)C4)c(CC)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-ethylbenzamide?
The InChIKey is OGMCJMBOPNCIKF-ZCTHSVRISA-N. The full InChI is InChI=1S/C30H34N4O2/c1-4-20-12-22(8-10-27(20)29(35)34-23-15-30(16-23)17-33-18-30)21-6-5-7-24(13-21)36-25-9-11-26(19(2)31)28(14-25)32-3/h5-14,23,31-33H,4,15-18H2,1-3H3,(H,34,35)/b31-19+.
What are the key properties of N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-ethylbenzamide?
N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-ethylbenzamide has a molecular weight of 482.63 g/mol, XLogP of 5.62, 8 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-ethylbenzamide is sourced from PubChem (CID 171537782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).