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

C21H21ClN2O4 — CID 46097379

IUPACN-[(2-chloro-6-methylphenyl)methyl]-5-(3,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1cc(OC)cc(-c2onc(C)c2C(=O)NCc2c(C)cccc2Cl)c1
InChIInChI=1S/C21H21ClN2O4/c1-12-6-5-7-18(22)17(12)11-23-21(25)19-13(2)24-28-20(19)14-8-15(26-3)10-16(9-14)27-4/h5-10H,11H2,1-4H3,(H,23,25)
InChIKeyXLKXNJCKXLMWNO-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.56
Rot. Bonds6

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

N-[(2-chloro-6-methylphenyl)methyl]-5-(3,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 46097379) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is N-[(2-chloro-6-methylphenyl)methyl]-5-(3,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-methylphenyl)methyl]-5-(3,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID46097379
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC NameN-[(2-chloro-6-methylphenyl)methyl]-5-(3,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1cc(OC)cc(-c2onc(C)c2C(=O)NCc2c(C)cccc2Cl)c1
InChIInChI=1S/C21H21ClN2O4/c1-12-6-5-7-18(22)17(12)11-23-21(25)19-13(2)24-28-20(19)14-8-15(26-3)10-16(9-14)27-4/h5-10H,11H2,1-4H3,(H,23,25)
InChIKeyXLKXNJCKXLMWNO-UHFFFAOYSA-N
XLogP4.56
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,5-dimethoxyphenyl)-3-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-4-carboxamide
CID 46097397
5-(3,5-dimethoxyphenyl)-N-(3-ethoxypropyl)-3-methyl-1,2-oxazole-4-carboxamide
CID 46097321
N-[(2-chloro-6-methylphenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 23654563
N-[(2-chlorophenyl)methyl]-5-(2-methoxyphenyl)-3-methyl-1,2-oxazole-4-carboxamide
CID 46096874
N-[(4-methoxyphenyl)methyl]-3-methyl-5-pyridin-3-yl-1,2-oxazole-4-carboxamide
CID 46093945
5-(2-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 46096877
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluorobenzamide
CID 47861608
N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 91778429
2-[[5-(2,6-dichlorophenyl)-3-methyl-1,2-oxazole-4-carbonyl]amino]acetic acid
CID 139235662
N-[(2-chloro-6-fluorophenyl)methyl]-3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 118753306
5-(4-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 92757648
N-[(2-chloro-6-methoxyphenyl)methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 99834698

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylphenyl)methyl]-5-(3,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(2-chloro-6-methylphenyl)methyl]-5-(3,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carboxamide (CID 46097379) is N-[(2-chloro-6-methylphenyl)methyl]-5-(3,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-methylphenyl)methyl]-5-(3,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(2-chloro-6-methylphenyl)methyl]-5-(3,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carboxamide is COc1cc(OC)cc(-c2onc(C)c2C(=O)NCc2c(C)cccc2Cl)c1.
What is the InChIKey of N-[(2-chloro-6-methylphenyl)methyl]-5-(3,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is XLKXNJCKXLMWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-12-6-5-7-18(22)17(12)11-23-21(25)19-13(2)24-28-20(19)14-8-15(26-3)10-16(9-14)27-4/h5-10H,11H2,1-4H3,(H,23,25).
What are the key properties of N-[(2-chloro-6-methylphenyl)methyl]-5-(3,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carboxamide?
N-[(2-chloro-6-methylphenyl)methyl]-5-(3,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 400.86 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methylphenyl)methyl]-5-(3,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 46097379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).