N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[4-(diethylamino)phenyl]formamide

C21H21Cl2N3O2 — CID 53432875

IUPACN-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[4-(diethylamino)phenyl]formamide
SMILESCCN(CC)c1ccc(N(C=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
InChIInChI=1S/C21H21Cl2N3O2/c1-4-25(5-2)15-9-11-16(12-10-15)26(13-27)21-14(3)28-24-20(21)19-17(22)7-6-8-18(19)23/h6-13H,4-5H2,1-3H3
InChIKeyDIMTXWALIRASFW-UHFFFAOYSA-N
MW418.32 g/mol
LogP6.10
Rot. Bonds7

About N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[4-(diethylamino)phenyl]formamide

N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[4-(diethylamino)phenyl]formamide (PubChem CID 53432875) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[4-(diethylamino)phenyl]formamide.

Molecular Properties

Compound NameN-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[4-(diethylamino)phenyl]formamide
PubChem CID53432875
Molecular FormulaC21H21Cl2N3O2
Molecular Weight418.32 g/mol
Exact Mass417.10
IUPAC NameN-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[4-(diethylamino)phenyl]formamide
SMILESCCN(CC)c1ccc(N(C=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
InChIInChI=1S/C21H21Cl2N3O2/c1-4-25(5-2)15-9-11-16(12-10-15)26(13-27)21-14(3)28-24-20(21)19-17(22)7-6-8-18(19)23/h6-13H,4-5H2,1-3H3
InChIKeyDIMTXWALIRASFW-UHFFFAOYSA-N
XLogP6.10
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]formamide
CID 53432872
3-(2-chloro-6-fluorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 2811851
N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)formamide
CID 53432877
N-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-(4-phenoxyphenyl)formamide
CID 53432907
N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]formamide
CID 53432866
N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[methyl(phenylcarbamothioyl)amino]formamide
CID 53432882
N-(3-bromophenyl)-N-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]formamide
CID 53421717
N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]formamide
CID 53413710
N-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]formamide
CID 57367410
1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[(Z)-(2,3,4,5,6-pentamethylphenyl)methylideneamino]urea
CID 22302926
2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 3251399
N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-methylmorpholine-4-carboxamide
CID 2743027

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[4-(diethylamino)phenyl]formamide?
The IUPAC name of N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[4-(diethylamino)phenyl]formamide (CID 53432875) is N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[4-(diethylamino)phenyl]formamide.
What is the SMILES notation for N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[4-(diethylamino)phenyl]formamide?
The canonical SMILES for N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[4-(diethylamino)phenyl]formamide is CCN(CC)c1ccc(N(C=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1.
What is the InChIKey of N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[4-(diethylamino)phenyl]formamide?
The InChIKey is DIMTXWALIRASFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c1-4-25(5-2)15-9-11-16(12-10-15)26(13-27)21-14(3)28-24-20(21)19-17(22)7-6-8-18(19)23/h6-13H,4-5H2,1-3H3.
What are the key properties of N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[4-(diethylamino)phenyl]formamide?
N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[4-(diethylamino)phenyl]formamide has a molecular weight of 418.32 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[4-(diethylamino)phenyl]formamide is sourced from PubChem (CID 53432875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).