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

C21H24N4O7 — CID 42797835

IUPAC1-(3,5-dimethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
SMILESCOc1cc(NC(=O)NCc2nc(-c3cc(OC)c(OC)c(OC)c3)no2)cc(OC)c1
InChIInChI=1S/C21H24N4O7/c1-27-14-8-13(9-15(10-14)28-2)23-21(26)22-11-18-24-20(25-32-18)12-6-16(29-3)19(31-5)17(7-12)30-4/h6-10H,11H2,1-5H3,(H2,22,23,26)
InChIKeyQJEBWDWBWCVPKK-UHFFFAOYSA-N
MW444.44 g/mol
LogP3.10
Rot. Bonds9

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

1-(3,5-dimethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea (PubChem CID 42797835) has the molecular formula C21H24N4O7 and a molecular weight of 444.44 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
PubChem CID42797835
Molecular FormulaC21H24N4O7
Molecular Weight444.44 g/mol
Exact Mass444.16
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
SMILESCOc1cc(NC(=O)NCc2nc(-c3cc(OC)c(OC)c(OC)c3)no2)cc(OC)c1
InChIInChI=1S/C21H24N4O7/c1-27-14-8-13(9-15(10-14)28-2)23-21(26)22-11-18-24-20(25-32-18)12-6-16(29-3)19(31-5)17(7-12)30-4/h6-10H,11H2,1-5H3,(H2,22,23,26)
InChIKeyQJEBWDWBWCVPKK-UHFFFAOYSA-N
XLogP3.10
TPSA126.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(3,5-dimethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea with MolForge

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 42797838
1-(2-ethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 42797836
1-(3-methoxyphenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 100746710
2-chloro-N-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 42797709
1-(3-methoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 6463833
N-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanecarboxamide
CID 42797708
2-chloro-N-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 46128986
N-(3-methoxyphenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3159529
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylurea
CID 8895828
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide
CID 3161681
3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 2038164
2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008116

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea (CID 42797835) is 1-(3,5-dimethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea is COc1cc(NC(=O)NCc2nc(-c3cc(OC)c(OC)c(OC)c3)no2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The InChIKey is QJEBWDWBWCVPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O7/c1-27-14-8-13(9-15(10-14)28-2)23-21(26)22-11-18-24-20(25-32-18)12-6-16(29-3)19(31-5)17(7-12)30-4/h6-10H,11H2,1-5H3,(H2,22,23,26).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
1-(3,5-dimethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea has a molecular weight of 444.44 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea is sourced from PubChem (CID 42797835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).