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

C21H22ClN3O2 — CID 1221269

IUPAC3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIInChI=1S/C21H22ClN3O2/c1-4-25(5-2)16-12-10-15(11-13-16)23-21(26)19-14(3)27-24-20(19)17-8-6-7-9-18(17)22/h6-13H,4-5H2,1-3H3,(H,23,26)
InChIKeyLRYCSDGXHOCIJE-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.40
Rot. Bonds6

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

3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 1221269) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID1221269
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIInChI=1S/C21H22ClN3O2/c1-4-25(5-2)16-12-10-15(11-13-16)23-21(26)19-14(3)27-24-20(19)17-8-6-7-9-18(17)22/h6-13H,4-5H2,1-3H3,(H,23,26)
InChIKeyLRYCSDGXHOCIJE-UHFFFAOYSA-N
XLogP5.40
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 1221269) is 3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide is CCN(CC)c1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is LRYCSDGXHOCIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-4-25(5-2)16-12-10-15(11-13-16)23-21(26)19-14(3)27-24-20(19)17-8-6-7-9-18(17)22/h6-13H,4-5H2,1-3H3,(H,23,26).
What are the key properties of 3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 383.88 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1221269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).