1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea

C20H21ClN4O3 — CID 53055221

IUPAC1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)N(C)CCc1noc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H21ClN4O3/c1-14-5-3-4-6-17(14)22-20(26)25(2)12-11-18-23-19(28-24-18)13-27-16-9-7-15(21)8-10-16/h3-10H,11-13H2,1-2H3,(H,22,26)
InChIKeyCCOXYHZHPRGLHH-UHFFFAOYSA-N
MW400.87 g/mol
LogP4.32
Rot. Bonds7

About 1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea

1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea (PubChem CID 53055221) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea
PubChem CID53055221
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)N(C)CCc1noc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H21ClN4O3/c1-14-5-3-4-6-17(14)22-20(26)25(2)12-11-18-23-19(28-24-18)13-27-16-9-7-15(21)8-10-16/h3-10H,11-13H2,1-2H3,(H,22,26)
InChIKeyCCOXYHZHPRGLHH-UHFFFAOYSA-N
XLogP4.32
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea?
The IUPAC name of 1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea (CID 53055221) is 1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)N(C)CCc1noc(COc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea?
The InChIKey is CCOXYHZHPRGLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-14-5-3-4-6-17(14)22-20(26)25(2)12-11-18-23-19(28-24-18)13-27-16-9-7-15(21)8-10-16/h3-10H,11-13H2,1-2H3,(H,22,26).
What are the key properties of 1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea?
1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea has a molecular weight of 400.87 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea is sourced from PubChem (CID 53055221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).