methyl 4-[[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl-methylcarbamoyl]amino]benzoate

C23H26N4O5 — CID 53004665

IUPACmethyl 4-[[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl-methylcarbamoyl]amino]benzoate
SMILESCCc1ccc(OCc2nc(CCN(C)C(=O)Nc3ccc(C(=O)OC)cc3)no2)cc1
InChIInChI=1S/C23H26N4O5/c1-4-16-5-11-19(12-6-16)31-15-21-25-20(26-32-21)13-14-27(2)23(29)24-18-9-7-17(8-10-18)22(28)30-3/h5-12H,4,13-15H2,1-3H3,(H,24,29)
InChIKeyBJUJPGJMVKLXMN-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.70
Rot. Bonds9

About methyl 4-[[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl-methylcarbamoyl]amino]benzoate

methyl 4-[[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl-methylcarbamoyl]amino]benzoate (PubChem CID 53004665) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl 4-[[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl-methylcarbamoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl-methylcarbamoyl]amino]benzoate
PubChem CID53004665
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Namemethyl 4-[[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl-methylcarbamoyl]amino]benzoate
SMILESCCc1ccc(OCc2nc(CCN(C)C(=O)Nc3ccc(C(=O)OC)cc3)no2)cc1
InChIInChI=1S/C23H26N4O5/c1-4-16-5-11-19(12-6-16)31-15-21-25-20(26-32-21)13-14-27(2)23(29)24-18-9-7-17(8-10-18)22(28)30-3/h5-12H,4,13-15H2,1-3H3,(H,24,29)
InChIKeyBJUJPGJMVKLXMN-UHFFFAOYSA-N
XLogP3.70
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl-methylcarbamoyl]amino]benzoate with MolForge

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Related Compounds

N-[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-fluoro-N-methylbenzamide
CID 50765719
methyl 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]benzoate
CID 60724693
3-(3,4-dimethoxyphenyl)-1-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
CID 53055493
3-(3,5-dimethylphenyl)-1-methyl-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 53055244
1-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1-methylurea
CID 53055399
1-methyl-3-(2-methylphenyl)-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 53055250
4-fluoro-N-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzamide
CID 50765729
1-[2-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea
CID 53055504
3,5-dimethoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzamide
CID 50765669
1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea
CID 53055221
N-benzyl-3-[2-[(4-ethoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50818923
1-[2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(4-ethylphenyl)-1-methylurea
CID 53055084

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl-methylcarbamoyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl-methylcarbamoyl]amino]benzoate (CID 53004665) is methyl 4-[[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl-methylcarbamoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl-methylcarbamoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl-methylcarbamoyl]amino]benzoate is CCc1ccc(OCc2nc(CCN(C)C(=O)Nc3ccc(C(=O)OC)cc3)no2)cc1.
What is the InChIKey of methyl 4-[[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl-methylcarbamoyl]amino]benzoate?
The InChIKey is BJUJPGJMVKLXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-4-16-5-11-19(12-6-16)31-15-21-25-20(26-32-21)13-14-27(2)23(29)24-18-9-7-17(8-10-18)22(28)30-3/h5-12H,4,13-15H2,1-3H3,(H,24,29).
What are the key properties of methyl 4-[[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl-methylcarbamoyl]amino]benzoate?
methyl 4-[[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl-methylcarbamoyl]amino]benzoate has a molecular weight of 438.48 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[5-[(4-ethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl-methylcarbamoyl]amino]benzoate is sourced from PubChem (CID 53004665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).