1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea

C20H22N4O5 — CID 8895902

IUPAC1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
SMILESCOc1cccc(NC(=O)N(C)Cc2nc(-c3ccc(OC)c(OC)c3)no2)c1
InChIInChI=1S/C20H22N4O5/c1-24(20(25)21-14-6-5-7-15(11-14)26-2)12-18-22-19(23-29-18)13-8-9-16(27-3)17(10-13)28-4/h5-11H,12H2,1-4H3,(H,21,25)
InChIKeyIPXUDNGXCJGEBJ-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.43
Rot. Bonds7

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

1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea (PubChem CID 8895902) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
PubChem CID8895902
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
SMILESCOc1cccc(NC(=O)N(C)Cc2nc(-c3ccc(OC)c(OC)c3)no2)c1
InChIInChI=1S/C20H22N4O5/c1-24(20(25)21-14-6-5-7-15(11-14)26-2)12-18-22-19(23-29-18)13-8-9-16(27-3)17(10-13)28-4/h5-11H,12H2,1-4H3,(H,21,25)
InChIKeyIPXUDNGXCJGEBJ-UHFFFAOYSA-N
XLogP3.43
TPSA98.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
CID 100746776
3-(3-methoxyphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylurea
CID 8895627
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(4-fluorophenyl)urea
CID 17275398
1-cyclohexyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylurea
CID 17275257
(2S)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxybutanamide
CID 8875217
2-(4-methoxy-3-methylphenyl)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylacetamide
CID 100574219
N-(3-methoxyphenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3159529
1-(3-methoxyphenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 100746710
1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone
CID 51225071
1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methoxyphenyl)-1-methylurea
CID 87044605
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 26511243
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-4-methoxybenzamide
CID 6494677

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea?
The IUPAC name of 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea (CID 8895902) is 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea.
What is the SMILES notation for 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea?
The canonical SMILES for 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea is COc1cccc(NC(=O)N(C)Cc2nc(-c3ccc(OC)c(OC)c3)no2)c1.
What is the InChIKey of 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea?
The InChIKey is IPXUDNGXCJGEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-24(20(25)21-14-6-5-7-15(11-14)26-2)12-18-22-19(23-29-18)13-8-9-16(27-3)17(10-13)28-4/h5-11H,12H2,1-4H3,(H,21,25).
What are the key properties of 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea?
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea has a molecular weight of 398.42 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 8895902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).