4-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-[6-(3-ethyl-3-propylazetidin-1-yl)pyridine-3-carboximidoyl]aniline;molecular hydrogen

C28H38N6O — CID 164566017

About 4-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-[6-(3-ethyl-3-propylazetidin-1-yl)pyridine-3-carboximidoyl]aniline;molecular hydrogen

4-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-[6-(3-ethyl-3-propylazetidin-1-yl)pyridine-3-carboximidoyl]aniline;molecular hydrogen (PubChem CID 164566017) has the molecular formula C28H38N6O and a molecular weight of 474.65 g/mol. Its IUPAC name is 4-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-[6-(3-ethyl-3-propylazetidin-1-yl)pyridine-3-carboximidoyl]aniline;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-[6-(3-ethyl-3-propylazetidin-1-yl)pyridine-3-carboximidoyl]aniline;molecular hydrogen
• PubChem CID: 164566017
• Molecular Formula: C28H38N6O
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.31
• IUPAC Name: 4-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-[6-(3-ethyl-3-propylazetidin-1-yl)pyridine-3-carboximidoyl]aniline;molecular hydrogen
• SMILES: [H]/N=C(\c1ccc(N2CC(CC)(CCC)C2)nc1)c1cc(O[C@H](C)c2c(C)cnnc2C)ccc1N.[H][H]
• InChI: InChI=1S/C28H36N6O.H2/c1-6-12-28(7-2)16-34(17-28)25-11-8-21(15-31-25)27(30)23-13-22(9-10-24(23)29)35-20(5)26-18(3)14-32-33-19(26)4;/h8-11,13-15,20,30H,6-7,12,16-17,29H2,1-5H3;1H/b30-27+;/t20-;/m1./s1
• InChIKey: ORQUXCJNHVYKMY-FBIGFBGKSA-N
• XLogP: 5.89
• TPSA: 101.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-[6-(3-ethyl-3-propylazetidin-1-yl)pyridine-3-carboximidoyl]aniline;molecular hydrogen?

The IUPAC name of 4-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-[6-(3-ethyl-3-propylazetidin-1-yl)pyridine-3-carboximidoyl]aniline;molecular hydrogen (CID 164566017) is 4-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-[6-(3-ethyl-3-propylazetidin-1-yl)pyridine-3-carboximidoyl]aniline;molecular hydrogen.

What is the SMILES notation for 4-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-[6-(3-ethyl-3-propylazetidin-1-yl)pyridine-3-carboximidoyl]aniline;molecular hydrogen?

The canonical SMILES for 4-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-[6-(3-ethyl-3-propylazetidin-1-yl)pyridine-3-carboximidoyl]aniline;molecular hydrogen is [H]/N=C(\c1ccc(N2CC(CC)(CCC)C2)nc1)c1cc(O[C@H](C)c2c(C)cnnc2C)ccc1N.[H][H].

What is the InChIKey of 4-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-[6-(3-ethyl-3-propylazetidin-1-yl)pyridine-3-carboximidoyl]aniline;molecular hydrogen?

The InChIKey is ORQUXCJNHVYKMY-FBIGFBGKSA-N. The full InChI is InChI=1S/C28H36N6O.H2/c1-6-12-28(7-2)16-34(17-28)25-11-8-21(15-31-25)27(30)23-13-22(9-10-24(23)29)35-20(5)26-18(3)14-32-33-19(26)4;/h8-11,13-15,20,30H,6-7,12,16-17,29H2,1-5H3;1H/b30-27+;/t20-;/m1./s1.

What are the key properties of 4-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-[6-(3-ethyl-3-propylazetidin-1-yl)pyridine-3-carboximidoyl]aniline;molecular hydrogen?

4-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-[6-(3-ethyl-3-propylazetidin-1-yl)pyridine-3-carboximidoyl]aniline;molecular hydrogen has a molecular weight of 474.65 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-[6-(3-ethyl-3-propylazetidin-1-yl)pyridine-3-carboximidoyl]aniline;molecular hydrogen is sourced from PubChem (CID 164566017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).