2-(3,4-dimethylphenoxy)-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]acetamide

C20H19N3O4 — CID 137148690

IUPAC2-(3,4-dimethylphenoxy)-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)NN=Cc2c(O)[nH]c(=O)c3ccccc23)cc1C
InChIInChI=1S/C20H19N3O4/c1-12-7-8-14(9-13(12)2)27-11-18(24)23-21-10-17-15-5-3-4-6-16(15)19(25)22-20(17)26/h3-10H,11H2,1-2H3,(H,23,24)(H2,22,25,26)
InChIKeyDWLPOOZMZKIWOR-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.38
Rot. Bonds5

About 2-(3,4-dimethylphenoxy)-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]acetamide

2-(3,4-dimethylphenoxy)-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]acetamide (PubChem CID 137148690) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]acetamide
PubChem CID137148690
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name2-(3,4-dimethylphenoxy)-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)NN=Cc2c(O)[nH]c(=O)c3ccccc23)cc1C
InChIInChI=1S/C20H19N3O4/c1-12-7-8-14(9-13(12)2)27-11-18(24)23-21-10-17-15-5-3-4-6-16(15)19(25)22-20(17)26/h3-10H,11H2,1-2H3,(H,23,24)(H2,22,25,26)
InChIKeyDWLPOOZMZKIWOR-UHFFFAOYSA-N
XLogP2.38
TPSA103.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3,4-dimethylphenoxy)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 135569427
N-[(E)-anthracen-9-ylmethylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 5334294
N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 135648428
2-(3,4-dimethylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135479490
2-(3,4-dimethylphenoxy)-N-[(2-oxo-1H-quinolin-3-yl)methylideneamino]acetamide
CID 932384
2-(3,4-dimethylphenoxy)-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 9316184
2-(3,4-dimethylphenoxy)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 71950738
2-(3,5-dimethylphenoxy)-N-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
CID 2535688
methyl 4-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]benzoate
CID 4266785
[1-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3408916
N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[4-[2-[(2E)-2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenoxy]acetamide
CID 89119467
[1-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 51060191

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(3,4-dimethylphenoxy)-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]acetamide (CID 137148690) is 2-(3,4-dimethylphenoxy)-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]acetamide is Cc1ccc(OCC(=O)NN=Cc2c(O)[nH]c(=O)c3ccccc23)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]acetamide?
The InChIKey is DWLPOOZMZKIWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-12-7-8-14(9-13(12)2)27-11-18(24)23-21-10-17-15-5-3-4-6-16(15)19(25)22-20(17)26/h3-10H,11H2,1-2H3,(H,23,24)(H2,22,25,26).
What are the key properties of 2-(3,4-dimethylphenoxy)-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]acetamide?
2-(3,4-dimethylphenoxy)-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]acetamide has a molecular weight of 365.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 137148690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).