1-(2-ethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea

C21H24N4O6 — CID 42797836

IUPAC1-(2-ethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
SMILESCCOc1ccccc1NC(=O)NCc1nc(-c2cc(OC)c(OC)c(OC)c2)no1
InChIInChI=1S/C21H24N4O6/c1-5-30-15-9-7-6-8-14(15)23-21(26)22-12-18-24-20(25-31-18)13-10-16(27-2)19(29-4)17(11-13)28-3/h6-11H,5,12H2,1-4H3,(H2,22,23,26)
InChIKeyFUKAVOVZLMZKJK-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.48
Rot. Bonds9

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

1-(2-ethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea (PubChem CID 42797836) has the molecular formula C21H24N4O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
PubChem CID42797836
Molecular FormulaC21H24N4O6
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Name1-(2-ethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
SMILESCCOc1ccccc1NC(=O)NCc1nc(-c2cc(OC)c(OC)c(OC)c2)no1
InChIInChI=1S/C21H24N4O6/c1-5-30-15-9-7-6-8-14(15)23-21(26)22-12-18-24-20(25-31-18)13-10-16(27-2)19(29-4)17(11-13)28-3/h6-11H,5,12H2,1-4H3,(H2,22,23,26)
InChIKeyFUKAVOVZLMZKJK-UHFFFAOYSA-N
XLogP3.48
TPSA116.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3,5-dimethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 42797835
1-(3-chloro-4-methylphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 42797838
2-chloro-N-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 46128986
2-chloro-N-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 42797709
3-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)propanamide
CID 2989452
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-ethoxyphenyl)thiourea
CID 100759766
N-(2-fluorophenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3750282
N-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanecarboxamide
CID 42797708
1-(2-ethoxyphenyl)-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
CID 90562672
1-(3-methoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 6463833
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyaniline
CID 55409486
N-(2-ethoxyphenyl)-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 3160360

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea (CID 42797836) is 1-(2-ethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea is CCOc1ccccc1NC(=O)NCc1nc(-c2cc(OC)c(OC)c(OC)c2)no1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The InChIKey is FUKAVOVZLMZKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6/c1-5-30-15-9-7-6-8-14(15)23-21(26)22-12-18-24-20(25-31-18)13-10-16(27-2)19(29-4)17(11-13)28-3/h6-11H,5,12H2,1-4H3,(H2,22,23,26).
What are the key properties of 1-(2-ethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
1-(2-ethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea has a molecular weight of 428.45 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea is sourced from PubChem (CID 42797836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).