3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

C22H25N3O4 — CID 110575021

IUPAC3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(N(C)CCO)C(=O)N(Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C22H25N3O4/c1-15(2)29-18-8-6-17(7-9-18)19-20(24(3)11-12-26)22(28)25(21(19)27)14-16-5-4-10-23-13-16/h4-10,13,15,26H,11-12,14H2,1-3H3
InChIKeyLQHMJJDWAXPUOW-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.07
Rot. Bonds8

About 3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (PubChem CID 110575021) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
PubChem CID110575021
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(N(C)CCO)C(=O)N(Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C22H25N3O4/c1-15(2)29-18-8-6-17(7-9-18)19-20(24(3)11-12-26)22(28)25(21(19)27)14-16-5-4-10-23-13-16/h4-10,13,15,26H,11-12,14H2,1-3H3
InChIKeyLQHMJJDWAXPUOW-UHFFFAOYSA-N
XLogP2.07
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110569436
3-[2-hydroxyethyl(methyl)amino]-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552737
3-benzylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110575033
3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110578321
3-[benzyl(methyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110576526
3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110575054
3-[2-hydroxyethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571952
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110556124
3-[2-hydroxyethyl(methyl)amino]-1-(2-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576211
3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110584719
1-(2,5-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576280
3-[benzyl(methyl)amino]-1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574907

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (CID 110575021) is 3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is CC(C)Oc1ccc(C2=C(N(C)CCO)C(=O)N(Cc3cccnc3)C2=O)cc1.
What is the InChIKey of 3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The InChIKey is LQHMJJDWAXPUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-15(2)29-18-8-6-17(7-9-18)19-20(24(3)11-12-26)22(28)25(21(19)27)14-16-5-4-10-23-13-16/h4-10,13,15,26H,11-12,14H2,1-3H3.
What are the key properties of 3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione has a molecular weight of 395.46 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110575021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).