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

C22H24ClN3O2 — CID 78862760

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

3-(2-chlorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 78862760) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 78862760
• Molecular Formula: C22H24ClN3O2
• Molecular Weight: 397.91 g/mol
• Exact Mass: 397.16
• IUPAC Name: 3-(2-chlorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: CCN(CC)Cc1cccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c1
• InChI: InChI=1S/C22H24ClN3O2/c1-4-26(5-2)14-16-9-8-10-17(13-16)24-22(27)20-15(3)28-25-21(20)18-11-6-7-12-19(18)23/h6-13H,4-5,14H2,1-3H3,(H,24,27)
• InChIKey: MLJRYGXVEHGVIR-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 58.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.91
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chlorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 78862760) is 3-(2-chlorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(2-chlorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(2-chlorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide is CCN(CC)Cc1cccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c1.

What is the InChIKey of 3-(2-chlorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is MLJRYGXVEHGVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-4-26(5-2)14-16-9-8-10-17(13-16)24-22(27)20-15(3)28-25-21(20)18-11-6-7-12-19(18)23/h6-13H,4-5,14H2,1-3H3,(H,24,27).

What are the key properties of 3-(2-chlorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide?

3-(2-chlorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 397.91 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 78862760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).