N'-[2-(2,5-dimethylphenoxy)ethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide

C16H21N3O2S — CID 95678983

IUPACN'-[2-(2,5-dimethylphenoxy)ethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
SMILESCc1ccc(C)c(OCCO/N=C(/N)Cc2csc(C)n2)c1
InChIInChI=1S/C16H21N3O2S/c1-11-4-5-12(2)15(8-11)20-6-7-21-19-16(17)9-14-10-22-13(3)18-14/h4-5,8,10H,6-7,9H2,1-3H3,(H2,17,19)
InChIKeyUJDFIOVEJMFNDQ-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.98
Rot. Bonds7

About N'-[2-(2,5-dimethylphenoxy)ethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide

N'-[2-(2,5-dimethylphenoxy)ethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide (PubChem CID 95678983) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N'-[2-(2,5-dimethylphenoxy)ethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide.

Molecular Properties

Compound NameN'-[2-(2,5-dimethylphenoxy)ethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
PubChem CID95678983
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN'-[2-(2,5-dimethylphenoxy)ethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
SMILESCc1ccc(C)c(OCCO/N=C(/N)Cc2csc(C)n2)c1
InChIInChI=1S/C16H21N3O2S/c1-11-4-5-12(2)15(8-11)20-6-7-21-19-16(17)9-14-10-22-13(3)18-14/h4-5,8,10H,6-7,9H2,1-3H3,(H2,17,19)
InChIKeyUJDFIOVEJMFNDQ-UHFFFAOYSA-N
XLogP2.98
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3,5-dimethylphenyl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
CID 76870733
N'-[(3,4-dichlorophenyl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
CID 75268261
2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-methylphenyl)acetamide
CID 75134438
N'-[(4-tert-butylphenyl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
CID 76889643
N'-[(3-methyl-1,2-oxazol-5-yl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
CID 76889668
N'-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
CID 57374618
N'-[2-(2,5-dimethylphenoxy)ethoxy]-3,4-difluorobenzenecarboximidamide
CID 60595395
2-[2-[2-(2,5-dimethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159498
2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-iodophenyl)acetamide
CID 75136872
2-[(E)-[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 60523791
4-(chloromethyl)-2-[3-(2,5-dimethylphenoxy)propyl]-1,3-thiazole
CID 43138105
4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzenecarboximidamide
CID 107657059

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,5-dimethylphenoxy)ethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide?
The IUPAC name of N'-[2-(2,5-dimethylphenoxy)ethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide (CID 95678983) is N'-[2-(2,5-dimethylphenoxy)ethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide.
What is the SMILES notation for N'-[2-(2,5-dimethylphenoxy)ethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide?
The canonical SMILES for N'-[2-(2,5-dimethylphenoxy)ethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide is Cc1ccc(C)c(OCCO/N=C(/N)Cc2csc(C)n2)c1.
What is the InChIKey of N'-[2-(2,5-dimethylphenoxy)ethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide?
The InChIKey is UJDFIOVEJMFNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11-4-5-12(2)15(8-11)20-6-7-21-19-16(17)9-14-10-22-13(3)18-14/h4-5,8,10H,6-7,9H2,1-3H3,(H2,17,19).
What are the key properties of N'-[2-(2,5-dimethylphenoxy)ethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide?
N'-[2-(2,5-dimethylphenoxy)ethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide has a molecular weight of 319.43 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,5-dimethylphenoxy)ethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide is sourced from PubChem (CID 95678983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).