2-[2-(2,3-dimethylphenyl)hydrazinyl]-N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-oxoacetamide

C22H27N3O4 — CID 167795062

IUPAC2-[2-(2,3-dimethylphenyl)hydrazinyl]-N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)NNc2cccc(C)c2C)ccc1OC1CCOCC1
InChIInChI=1S/C22H27N3O4/c1-14-5-4-6-19(16(14)3)24-25-22(27)21(26)23-17-7-8-20(15(2)13-17)29-18-9-11-28-12-10-18/h4-8,13,18,24H,9-12H2,1-3H3,(H,23,26)(H,25,27)
InChIKeyPEOOKEKLGWGWCL-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.25
Rot. Bonds5

About 2-[2-(2,3-dimethylphenyl)hydrazinyl]-N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-oxoacetamide

2-[2-(2,3-dimethylphenyl)hydrazinyl]-N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-oxoacetamide (PubChem CID 167795062) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[2-(2,3-dimethylphenyl)hydrazinyl]-N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[2-(2,3-dimethylphenyl)hydrazinyl]-N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-oxoacetamide
PubChem CID167795062
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-[2-(2,3-dimethylphenyl)hydrazinyl]-N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)NNc2cccc(C)c2C)ccc1OC1CCOCC1
InChIInChI=1S/C22H27N3O4/c1-14-5-4-6-19(16(14)3)24-25-22(27)21(26)23-17-7-8-20(15(2)13-17)29-18-9-11-28-12-10-18/h4-8,13,18,24H,9-12H2,1-3H3,(H,23,26)(H,25,27)
InChIKeyPEOOKEKLGWGWCL-UHFFFAOYSA-N
XLogP3.25
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dimethylphenyl)hydrazinyl]-N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-oxoacetamide?
The IUPAC name of 2-[2-(2,3-dimethylphenyl)hydrazinyl]-N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-oxoacetamide (CID 167795062) is 2-[2-(2,3-dimethylphenyl)hydrazinyl]-N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-oxoacetamide.
What is the SMILES notation for 2-[2-(2,3-dimethylphenyl)hydrazinyl]-N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-oxoacetamide?
The canonical SMILES for 2-[2-(2,3-dimethylphenyl)hydrazinyl]-N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-oxoacetamide is Cc1cc(NC(=O)C(=O)NNc2cccc(C)c2C)ccc1OC1CCOCC1.
What is the InChIKey of 2-[2-(2,3-dimethylphenyl)hydrazinyl]-N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-oxoacetamide?
The InChIKey is PEOOKEKLGWGWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-14-5-4-6-19(16(14)3)24-25-22(27)21(26)23-17-7-8-20(15(2)13-17)29-18-9-11-28-12-10-18/h4-8,13,18,24H,9-12H2,1-3H3,(H,23,26)(H,25,27).
What are the key properties of 2-[2-(2,3-dimethylphenyl)hydrazinyl]-N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-oxoacetamide?
2-[2-(2,3-dimethylphenyl)hydrazinyl]-N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-oxoacetamide has a molecular weight of 397.48 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dimethylphenyl)hydrazinyl]-N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-oxoacetamide is sourced from PubChem (CID 167795062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).