2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide

C21H23ClN4O2 — CID 9043871

IUPAC2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CN(C)Cc2nc(-c3cccc(Cl)c3)no2)c(C)c1
InChIInChI=1S/C21H23ClN4O2/c1-13-8-14(2)20(15(3)9-13)23-18(27)11-26(4)12-19-24-21(25-28-19)16-6-5-7-17(22)10-16/h5-10H,11-12H2,1-4H3,(H,23,27)
InChIKeyKKKJDOZQZKDWIK-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.39
Rot. Bonds6

About 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide

2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 9043871) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID9043871
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CN(C)Cc2nc(-c3cccc(Cl)c3)no2)c(C)c1
InChIInChI=1S/C21H23ClN4O2/c1-13-8-14(2)20(15(3)9-13)23-18(27)11-26(4)12-19-24-21(25-28-19)16-6-5-7-17(22)10-16/h5-10H,11-12H2,1-4H3,(H,23,27)
InChIKeyKKKJDOZQZKDWIK-UHFFFAOYSA-N
XLogP4.39
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 34136028
N-(2,6-dichlorophenyl)-2-[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide
CID 18146935
1-(2-chlorophenyl)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 27097699
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16566199
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]acetamide
CID 4792677
3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride
CID 119911331
3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 100760807
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(dimethylsulfamoyl)-N-methylmethanamine
CID 126819172
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 55410713
ethyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate
CID 86854193
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,4-dimethylphenyl)thiourea
CID 100762578

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide (CID 9043871) is 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CN(C)Cc2nc(-c3cccc(Cl)c3)no2)c(C)c1.
What is the InChIKey of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is KKKJDOZQZKDWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-13-8-14(2)20(15(3)9-13)23-18(27)11-26(4)12-19-24-21(25-28-19)16-6-5-7-17(22)10-16/h5-10H,11-12H2,1-4H3,(H,23,27).
What are the key properties of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide?
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 398.89 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 9043871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).