methyl 3-[[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate

C18H21N3O4 — CID 118030611

IUPACmethyl 3-[[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(/C(N)=N\O)cc2)cn1
InChIInChI=1S/C18H21N3O4/c1-18(2,17(22)24-3)11-25-15-9-8-14(10-20-15)12-4-6-13(7-5-12)16(19)21-23/h4-10,23H,11H2,1-3H3,(H2,19,21)
InChIKeyHWIYLVCJLOOGIB-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.42
Rot. Bonds6

About methyl 3-[[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate

methyl 3-[[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 118030611) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 3-[[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate
PubChem CID118030611
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namemethyl 3-[[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(/C(N)=N\O)cc2)cn1
InChIInChI=1S/C18H21N3O4/c1-18(2,17(22)24-3)11-25-15-9-8-14(10-20-15)12-4-6-13(7-5-12)16(19)21-23/h4-10,23H,11H2,1-3H3,(H2,19,21)
InChIKeyHWIYLVCJLOOGIB-UHFFFAOYSA-N
XLogP2.42
TPSA107.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-[6-(3-hydroxy-3-methoxy-2,2-dimethylpropoxy)-3-pyridinyl]benzenecarboximidamide
CID 118134664
methyl 3-[[5-(5-ethynyl-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate
CID 123491923
6-[2-(dimethylamino)-2-methylpropoxy]-N'-hydroxypyridine-3-carboximidamide
CID 79679021
2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoate
CID 158607632
methyl 3-[[5-(4-carbamimidoylphenyl)-4-iodo-2-pyridinyl]oxy]-2,2-dimethylpropanoate
CID 121354306
methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
CID 118030649
N'-hydroxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyridine-3-carboximidamide
CID 104562144
methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
CID 67973350
N'-hydroxy-4-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]benzenecarboximidamide
CID 135407879
N'-hydroxy-6-(2-methylbutan-2-yloxy)pyridine-3-carboximidamide
CID 43128332
methyl 4-(N'-hydroxycarbamimidoyl)benzoate
CID 6815810
methyl 3-[(6-formyl-3-pyridinyl)oxy]-2,2-dimethylpropanoate
CID 79794322

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 118030611) is methyl 3-[[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1ccc(-c2ccc(/C(N)=N\O)cc2)cn1.
What is the InChIKey of methyl 3-[[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The InChIKey is HWIYLVCJLOOGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-18(2,17(22)24-3)11-25-15-9-8-14(10-20-15)12-4-6-13(7-5-12)16(19)21-23/h4-10,23H,11H2,1-3H3,(H2,19,21).
What are the key properties of methyl 3-[[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
methyl 3-[[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 343.38 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 118030611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).