2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide

C28H30N4O3 — CID 171537594

IUPAC2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide
SMILES[H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(=O)NC4CC5(COC5)C4)c(CC)c3)c2)cc1NC
InChIInChI=1S/C28H30N4O3/c1-3-18-10-19(5-7-24(18)27(33)32-21-13-28(14-21)16-34-17-28)26-12-23(8-9-31-26)35-22-6-4-20(15-29)25(11-22)30-2/h4-12,15,21,29-30H,3,13-14,16-17H2,1-2H3,(H,32,33)/b29-15+
InChIKeyJIKIXPHVQQYIGX-WKULSOCRSA-N
MW470.57 g/mol
LogP5.05
Rot. Bonds8

About 2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide

2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide (PubChem CID 171537594) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide.

Molecular Properties

Compound Name2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide
PubChem CID171537594
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide
SMILES[H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(=O)NC4CC5(COC5)C4)c(CC)c3)c2)cc1NC
InChIInChI=1S/C28H30N4O3/c1-3-18-10-19(5-7-24(18)27(33)32-21-13-28(14-21)16-34-17-28)26-12-23(8-9-31-26)35-22-6-4-20(15-29)25(11-22)30-2/h4-12,15,21,29-30H,3,13-14,16-17H2,1-2H3,(H,32,33)/b29-15+
InChIKeyJIKIXPHVQQYIGX-WKULSOCRSA-N
XLogP5.05
TPSA96.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)cyclobutyl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
CID 171537571
2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-methylbenzamide
CID 171537685
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-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
CID 171537504
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
1-[4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-2-ethylphenyl]ethanone
CID 174251684
4-[4-[3-(ethylamino)-4-methanimidoylphenoxy]-2-pyridinyl]-2-methylbenzamide
CID 171537255
4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-N-(3,3-diethylcyclobutyl)-2-ethyl-6-fluorobenzamide
CID 174251746
N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-ethylbenzamide
CID 171537782
2-ethyl-4-[4-(1-methylindazol-6-yl)oxy-2-pyridinyl]-N-(oxan-4-yl)benzamide
CID 174252687

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide?
The IUPAC name of 2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide (CID 171537594) is 2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide.
What is the SMILES notation for 2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide?
The canonical SMILES for 2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide is [H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(=O)NC4CC5(COC5)C4)c(CC)c3)c2)cc1NC.
What is the InChIKey of 2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide?
The InChIKey is JIKIXPHVQQYIGX-WKULSOCRSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-3-18-10-19(5-7-24(18)27(33)32-21-13-28(14-21)16-34-17-28)26-12-23(8-9-31-26)35-22-6-4-20(15-29)25(11-22)30-2/h4-12,15,21,29-30H,3,13-14,16-17H2,1-2H3,(H,32,33)/b29-15+.
What are the key properties of 2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide?
2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide has a molecular weight of 470.57 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide is sourced from PubChem (CID 171537594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).