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

C20H21ClN4O3 — CID 56520467

IUPAC1-[2-(3-chlorophenoxy)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
SMILESCC(C)c1noc(-c2ccc(NC(=O)NCCOc3cccc(Cl)c3)cc2)n1
InChIInChI=1S/C20H21ClN4O3/c1-13(2)18-24-19(28-25-18)14-6-8-16(9-7-14)23-20(26)22-10-11-27-17-5-3-4-15(21)12-17/h3-9,12-13H,10-11H2,1-2H3,(H2,22,23,26)
InChIKeyWUCKJDVBPNUGNN-UHFFFAOYSA-N
MW400.87 g/mol
LogP4.71
Rot. Bonds7

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

1-[2-(3-chlorophenoxy)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea (PubChem CID 56520467) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
PubChem CID56520467
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name1-[2-(3-chlorophenoxy)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
SMILESCC(C)c1noc(-c2ccc(NC(=O)NCCOc3cccc(Cl)c3)cc2)n1
InChIInChI=1S/C20H21ClN4O3/c1-13(2)18-24-19(28-25-18)14-6-8-16(9-7-14)23-20(26)22-10-11-27-17-5-3-4-15(21)12-17/h3-9,12-13H,10-11H2,1-2H3,(H2,22,23,26)
InChIKeyWUCKJDVBPNUGNN-UHFFFAOYSA-N
XLogP4.71
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenoxy]acetamide
CID 25237975
4-methoxy-N-[2-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]ethyl]benzamide
CID 56518542
1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112970797
1-[2-(3-chlorophenoxy)ethyl]-3-[4-(diethylamino)phenyl]urea
CID 112970850
1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56519577
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56519569
1-propan-2-yl-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56825456
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56519322
1-(1-hydroxypropan-2-yl)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 110933057
N-(5-chloro-2-methylphenyl)-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenoxy]acetamide
CID 25237923
N-(3-chloro-4-methylphenyl)-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenoxy]acetamide
CID 25237929
N-[4-[2-(3-chlorophenoxy)ethylcarbamoylamino]-2-methoxyphenyl]acetamide
CID 55744579

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
The IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea (CID 56520467) is 1-[2-(3-chlorophenoxy)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[2-(3-chlorophenoxy)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea is CC(C)c1noc(-c2ccc(NC(=O)NCCOc3cccc(Cl)c3)cc2)n1.
What is the InChIKey of 1-[2-(3-chlorophenoxy)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
The InChIKey is WUCKJDVBPNUGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-13(2)18-24-19(28-25-18)14-6-8-16(9-7-14)23-20(26)22-10-11-27-17-5-3-4-15(21)12-17/h3-9,12-13H,10-11H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-[2-(3-chlorophenoxy)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
1-[2-(3-chlorophenoxy)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea has a molecular weight of 400.87 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenoxy)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea is sourced from PubChem (CID 56520467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).