N-(3-chloro-4-methoxyphenyl)-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide

C21H21ClN2O4 — CID 19486037

IUPACN-(3-chloro-4-methoxyphenyl)-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2noc(C)c2COc2c(C)cccc2C)cc1Cl
InChIInChI=1S/C21H21ClN2O4/c1-12-6-5-7-13(2)20(12)27-11-16-14(3)28-24-19(16)21(25)23-15-8-9-18(26-4)17(22)10-15/h5-10H,11H2,1-4H3,(H,23,25)
InChIKeyPDDSZUXIOYIBEU-UHFFFAOYSA-N
MW400.86 g/mol
LogP5.09
Rot. Bonds6

About N-(3-chloro-4-methoxyphenyl)-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide

N-(3-chloro-4-methoxyphenyl)-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19486037) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID19486037
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC NameN-(3-chloro-4-methoxyphenyl)-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2noc(C)c2COc2c(C)cccc2C)cc1Cl
InChIInChI=1S/C21H21ClN2O4/c1-12-6-5-7-13(2)20(12)27-11-16-14(3)28-24-19(16)21(25)23-15-8-9-18(26-4)17(22)10-15/h5-10H,11H2,1-4H3,(H,23,25)
InChIKeyPDDSZUXIOYIBEU-UHFFFAOYSA-N
XLogP5.09
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.86
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,3-dimethylphenoxy)methyl]-N-(3-methoxyphenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19490451
N-(3,4-dichlorophenyl)-4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19492520
N-(3,4-dichlorophenyl)-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19483868
4-[(2-chlorophenoxy)methyl]-N-(3-chlorophenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19443404
N-(4-methoxyphenyl)-5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19443003
N-(3-chloro-4-methoxyphenyl)-2-methoxy-3-methylbenzamide
CID 2993738
N-(3-chloro-4-methoxyphenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 2470130
N-(3-chloro-4-methoxyphenyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 55572102
4-[(4-chlorophenoxy)methyl]-N-(4-methoxyphenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19443709
4-[(3,5-dimethylphenoxy)methyl]-N-(3-methoxyphenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19444262
4-[(3-chlorophenoxy)methyl]-N-(2-methoxy-5-methylphenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19443960
N-(4-acetamidophenyl)-4-[(2,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19484141

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19486037) is N-(3-chloro-4-methoxyphenyl)-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is COc1ccc(NC(=O)c2noc(C)c2COc2c(C)cccc2C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is PDDSZUXIOYIBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-12-6-5-7-13(2)20(12)27-11-16-14(3)28-24-19(16)21(25)23-15-8-9-18(26-4)17(22)10-15/h5-10H,11H2,1-4H3,(H,23,25).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-(3-chloro-4-methoxyphenyl)-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 400.86 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19486037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).