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

C20H22N4O3 — CID 53055250

IUPAC1-methyl-3-(2-methylphenyl)-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
SMILESCc1ccccc1NC(=O)N(C)CCc1noc(COc2ccccc2)n1
InChIInChI=1S/C20H22N4O3/c1-15-8-6-7-11-17(15)21-20(25)24(2)13-12-18-22-19(27-23-18)14-26-16-9-4-3-5-10-16/h3-11H,12-14H2,1-2H3,(H,21,25)
InChIKeyOXBCVRJWOGPFKL-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.66
Rot. Bonds7

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

1-methyl-3-(2-methylphenyl)-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea (PubChem CID 53055250) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-methyl-3-(2-methylphenyl)-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-methyl-3-(2-methylphenyl)-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
PubChem CID53055250
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1-methyl-3-(2-methylphenyl)-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
SMILESCc1ccccc1NC(=O)N(C)CCc1noc(COc2ccccc2)n1
InChIInChI=1S/C20H22N4O3/c1-15-8-6-7-11-17(15)21-20(25)24(2)13-12-18-22-19(27-23-18)14-26-16-9-4-3-5-10-16/h3-11H,12-14H2,1-2H3,(H,21,25)
InChIKeyOXBCVRJWOGPFKL-UHFFFAOYSA-N
XLogP3.66
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylphenyl)-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea?
The IUPAC name of 1-methyl-3-(2-methylphenyl)-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea (CID 53055250) is 1-methyl-3-(2-methylphenyl)-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea.
What is the SMILES notation for 1-methyl-3-(2-methylphenyl)-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea?
The canonical SMILES for 1-methyl-3-(2-methylphenyl)-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea is Cc1ccccc1NC(=O)N(C)CCc1noc(COc2ccccc2)n1.
What is the InChIKey of 1-methyl-3-(2-methylphenyl)-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea?
The InChIKey is OXBCVRJWOGPFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-15-8-6-7-11-17(15)21-20(25)24(2)13-12-18-22-19(27-23-18)14-26-16-9-4-3-5-10-16/h3-11H,12-14H2,1-2H3,(H,21,25).
What are the key properties of 1-methyl-3-(2-methylphenyl)-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea?
1-methyl-3-(2-methylphenyl)-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea has a molecular weight of 366.42 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylphenyl)-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea is sourced from PubChem (CID 53055250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).