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

C20H20ClN3O3 — CID 53055730

IUPACN-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)CCc2noc(COc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H20ClN3O3/c1-14-3-5-15(6-4-14)20(25)24(2)12-11-18-22-19(27-23-18)13-26-17-9-7-16(21)8-10-17/h3-10H,11-13H2,1-2H3
InChIKeyPJSAXGHVRLMTLQ-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.93
Rot. Bonds7

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

N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,4-dimethylbenzamide (PubChem CID 53055730) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,4-dimethylbenzamide
PubChem CID53055730
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC NameN-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)CCc2noc(COc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H20ClN3O3/c1-14-3-5-15(6-4-14)20(25)24(2)12-11-18-22-19(27-23-18)13-26-17-9-7-16(21)8-10-17/h3-10H,11-13H2,1-2H3
InChIKeyPJSAXGHVRLMTLQ-UHFFFAOYSA-N
XLogP3.93
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzamide
CID 50765729
3,5-dimethoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzamide
CID 50765669
N-[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-fluoro-N-methylbenzamide
CID 50765719
1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea
CID 53055221
4-fluoro-N-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzamide
CID 50765653
2,6-difluoro-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzamide
CID 50765620
N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,5-trimethylbenzenesulfonamide
CID 53004680
N-methyl-N-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]-2-phenylacetamide
CID 50765647
3-(3,5-dimethylphenyl)-1-methyl-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 53055244
3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 20930883
N-benzyl-3-[2-[(4-chlorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50818937
methyl 4-[[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl-methylcarbamoyl]amino]benzoate
CID 53004665

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,4-dimethylbenzamide?
The IUPAC name of N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,4-dimethylbenzamide (CID 53055730) is N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,4-dimethylbenzamide.
What is the SMILES notation for N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,4-dimethylbenzamide?
The canonical SMILES for N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,4-dimethylbenzamide is Cc1ccc(C(=O)N(C)CCc2noc(COc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,4-dimethylbenzamide?
The InChIKey is PJSAXGHVRLMTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-14-3-5-15(6-4-14)20(25)24(2)12-11-18-22-19(27-23-18)13-26-17-9-7-16(21)8-10-17/h3-10H,11-13H2,1-2H3.
What are the key properties of N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,4-dimethylbenzamide?
N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,4-dimethylbenzamide has a molecular weight of 385.85 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,4-dimethylbenzamide is sourced from PubChem (CID 53055730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).