2-(3,5-dimethylphenoxy)-N-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide

C28H27N3O4 — CID 2535688

IUPAC2-(3,5-dimethylphenoxy)-N-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
SMILESCc1cc(C)cc(OCC(=O)NN=Cc2c(O)n(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)c1
InChIInChI=1S/C28H27N3O4/c1-17-11-18(2)13-22(12-17)35-16-26(32)30-29-15-25-23-7-5-6-8-24(23)27(33)31(28(25)34)21-10-9-19(3)20(4)14-21/h5-15,34H,16H2,1-4H3,(H,30,32)
InChIKeyCRDLIWHOQFOLOI-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.46
Rot. Bonds6

About 2-(3,5-dimethylphenoxy)-N-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide

2-(3,5-dimethylphenoxy)-N-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide (PubChem CID 2535688) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-N-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-N-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
PubChem CID2535688
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name2-(3,5-dimethylphenoxy)-N-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
SMILESCc1cc(C)cc(OCC(=O)NN=Cc2c(O)n(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)c1
InChIInChI=1S/C28H27N3O4/c1-17-11-18(2)13-22(12-17)35-16-26(32)30-29-15-25-23-7-5-6-8-24(23)27(33)31(28(25)34)21-10-9-19(3)20(4)14-21/h5-15,34H,16H2,1-4H3,(H,30,32)
InChIKeyCRDLIWHOQFOLOI-UHFFFAOYSA-N
XLogP4.46
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethylphenoxy)-N-[(Z)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
CID 137269223
N,N'-bis[(E)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]hexanediamide
CID 135555649
2-(3,4-dimethylphenoxy)-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]acetamide
CID 137148690
N-[(E)-anthracen-9-ylmethylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 5334294
2-phenoxy-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 5331243
2-(3,4-dimethylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135479490
N-[(Z)-(2,6-difluorophenyl)methylideneamino]-2-(3,5-dimethylphenoxy)acetamide
CID 9315633
N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide
CID 135466290
2-(3-methylphenoxy)-N-[(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 968480
2-[(E)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]isoindole-1,3-dione
CID 135676051
N-[(Z)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 137264833
2-(1-adamantyl)-N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
CID 135678655

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-N-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide?
The IUPAC name of 2-(3,5-dimethylphenoxy)-N-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide (CID 2535688) is 2-(3,5-dimethylphenoxy)-N-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-N-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-N-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide is Cc1cc(C)cc(OCC(=O)NN=Cc2c(O)n(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-N-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide?
The InChIKey is CRDLIWHOQFOLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-17-11-18(2)13-22(12-17)35-16-26(32)30-29-15-25-23-7-5-6-8-24(23)27(33)31(28(25)34)21-10-9-19(3)20(4)14-21/h5-15,34H,16H2,1-4H3,(H,30,32).
What are the key properties of 2-(3,5-dimethylphenoxy)-N-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide?
2-(3,5-dimethylphenoxy)-N-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide has a molecular weight of 469.54 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-N-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide is sourced from PubChem (CID 2535688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).