3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide

C21H21ClN2O4 — CID 1070606

IUPAC3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c(-c3ccccc3Cl)noc2C)cc1OC
InChIInChI=1S/C21H21ClN2O4/c1-13-19(20(24-28-13)15-6-4-5-7-16(15)22)21(25)23-11-10-14-8-9-17(26-2)18(12-14)27-3/h4-9,12H,10-11H2,1-3H3,(H,23,25)
InChIKeyCMQWPEHUZVHBHP-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.29
Rot. Bonds7

About 3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 1070606) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID1070606
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c(-c3ccccc3Cl)noc2C)cc1OC
InChIInChI=1S/C21H21ClN2O4/c1-13-19(20(24-28-13)15-6-4-5-7-16(15)22)21(25)23-11-10-14-8-9-17(26-2)18(12-14)27-3/h4-9,12H,10-11H2,1-3H3,(H,23,25)
InChIKeyCMQWPEHUZVHBHP-UHFFFAOYSA-N
XLogP4.29
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chlorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 24818298
5-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 1093872
3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 90613410
3-(2-chlorophenyl)-N-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]butyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4182103
3-(2-chlorophenyl)-N-[3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4102292
3-(2-chlorophenyl)-5-methyl-N-[2-(4-morpholin-4-ylphenyl)ethyl]-1,2-oxazole-4-carboxamide
CID 16889576
5-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-oxazole-4-carboxamide
CID 59170186
3-(2-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1009220
3-(2-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 50805759
N-(5-chloro-2-methoxyphenyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1070119
3-(2-chlorophenyl)-5-methyl-N-undecyl-1,2-oxazole-4-carboxamide
CID 4127168
2-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]quinoline-4-carboxamide
CID 1221492

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 1070606) is 3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide is COc1ccc(CCNC(=O)c2c(-c3ccccc3Cl)noc2C)cc1OC.
What is the InChIKey of 3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is CMQWPEHUZVHBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-13-19(20(24-28-13)15-6-4-5-7-16(15)22)21(25)23-11-10-14-8-9-17(26-2)18(12-14)27-3/h4-9,12H,10-11H2,1-3H3,(H,23,25).
What are the key properties of 3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 400.86 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1070606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).