1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,3-dimethylphenyl)-1-methylurea

C20H21ClN4O2 — CID 53055273

IUPAC1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,3-dimethylphenyl)-1-methylurea
SMILESCc1cccc(NC(=O)N(C)CCc2noc(-c3ccc(Cl)cc3)n2)c1C
InChIInChI=1S/C20H21ClN4O2/c1-13-5-4-6-17(14(13)2)22-20(26)25(3)12-11-18-23-19(27-24-18)15-7-9-16(21)10-8-15/h4-10H,11-12H2,1-3H3,(H,22,26)
InChIKeyYDRJAIQTAGGEIB-UHFFFAOYSA-N
MW384.87 g/mol
LogP4.71
Rot. Bonds5

About 1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,3-dimethylphenyl)-1-methylurea

1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,3-dimethylphenyl)-1-methylurea (PubChem CID 53055273) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,3-dimethylphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,3-dimethylphenyl)-1-methylurea
PubChem CID53055273
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,3-dimethylphenyl)-1-methylurea
SMILESCc1cccc(NC(=O)N(C)CCc2noc(-c3ccc(Cl)cc3)n2)c1C
InChIInChI=1S/C20H21ClN4O2/c1-13-5-4-6-17(14(13)2)22-20(26)25(3)12-11-18-23-19(27-24-18)15-7-9-16(21)10-8-15/h4-10H,11-12H2,1-3H3,(H,22,26)
InChIKeyYDRJAIQTAGGEIB-UHFFFAOYSA-N
XLogP4.71
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-phenylurea
CID 53055270
3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828496
3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828475
1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,4-difluorophenyl)-1-methylurea
CID 53055305
4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]benzamide
CID 50826869
3-(3-chloro-4-fluorophenyl)-1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 53055165
N-[(2S)-butan-2-yl]-4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 92895742
3-(5-chloro-2-methoxyphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
CID 53055325
3-(2,4-dimethylphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
CID 53055339
4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide
CID 50826958
1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea
CID 53055221
3-(4-chlorophenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50826749

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,3-dimethylphenyl)-1-methylurea?
The IUPAC name of 1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,3-dimethylphenyl)-1-methylurea (CID 53055273) is 1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,3-dimethylphenyl)-1-methylurea.
What is the SMILES notation for 1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,3-dimethylphenyl)-1-methylurea?
The canonical SMILES for 1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,3-dimethylphenyl)-1-methylurea is Cc1cccc(NC(=O)N(C)CCc2noc(-c3ccc(Cl)cc3)n2)c1C.
What is the InChIKey of 1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,3-dimethylphenyl)-1-methylurea?
The InChIKey is YDRJAIQTAGGEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-13-5-4-6-17(14(13)2)22-20(26)25(3)12-11-18-23-19(27-24-18)15-7-9-16(21)10-8-15/h4-10H,11-12H2,1-3H3,(H,22,26).
What are the key properties of 1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,3-dimethylphenyl)-1-methylurea?
1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,3-dimethylphenyl)-1-methylurea has a molecular weight of 384.87 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,3-dimethylphenyl)-1-methylurea is sourced from PubChem (CID 53055273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).