3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-1-(3-phenylpropyl)urea

C20H21ClN4O2 — CID 166186451

IUPAC3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-1-(3-phenylpropyl)urea
SMILESCN(CCCc1ccccc1)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C20H21ClN4O2/c1-25(13-5-8-15-6-3-2-4-7-15)20(26)22-14-18-23-19(24-27-18)16-9-11-17(21)12-10-16/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,22,26)
InChIKeyDIOGDTYOLDMITD-UHFFFAOYSA-N
MW384.87 g/mol
LogP4.16
Rot. Bonds7

About 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-1-(3-phenylpropyl)urea

3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-1-(3-phenylpropyl)urea (PubChem CID 166186451) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-1-(3-phenylpropyl)urea.

Molecular Properties

Compound Name3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-1-(3-phenylpropyl)urea
PubChem CID166186451
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-1-(3-phenylpropyl)urea
SMILESCN(CCCc1ccccc1)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C20H21ClN4O2/c1-25(13-5-8-15-6-3-2-4-7-15)20(26)22-14-18-23-19(24-27-18)16-9-11-17(21)12-10-16/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,22,26)
InChIKeyDIOGDTYOLDMITD-UHFFFAOYSA-N
XLogP4.16
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-phenylbutanamide
CID 8874898
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropanamide
CID 8836361
3-(4-chlorophenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 874863
N-benzyl-2-chloro-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83290453
4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid
CID 119172916
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)acetamide
CID 2997200
3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1-dimethylurea
CID 110324015
2-chloro-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 4897476
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 2991645
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylurea
CID 6463409
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenoxypropanamide
CID 110323125
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]propanamide
CID 86805920

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-1-(3-phenylpropyl)urea?
The IUPAC name of 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-1-(3-phenylpropyl)urea (CID 166186451) is 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-1-(3-phenylpropyl)urea.
What is the SMILES notation for 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-1-(3-phenylpropyl)urea?
The canonical SMILES for 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-1-(3-phenylpropyl)urea is CN(CCCc1ccccc1)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-1-(3-phenylpropyl)urea?
The InChIKey is DIOGDTYOLDMITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-25(13-5-8-15-6-3-2-4-7-15)20(26)22-14-18-23-19(24-27-18)16-9-11-17(21)12-10-16/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,22,26).
What are the key properties of 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-1-(3-phenylpropyl)urea?
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-1-(3-phenylpropyl)urea has a molecular weight of 384.87 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-1-(3-phenylpropyl)urea is sourced from PubChem (CID 166186451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).