1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea

C21H21F2N3O3 — CID 56557318

IUPAC1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea
SMILESCc1ccc(-c2nc(CCNC(=O)Nc3c(C)cccc3OC(F)F)co2)cc1
InChIInChI=1S/C21H21F2N3O3/c1-13-6-8-15(9-7-13)19-25-16(12-28-19)10-11-24-21(27)26-18-14(2)4-3-5-17(18)29-20(22)23/h3-9,12,20H,10-11H2,1-2H3,(H2,24,26,27)
InChIKeyBTOXLOLVKSPLNY-UHFFFAOYSA-N
MW401.41 g/mol
LogP4.92
Rot. Bonds7

About 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea

1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea (PubChem CID 56557318) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea
PubChem CID56557318
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea
SMILESCc1ccc(-c2nc(CCNC(=O)Nc3c(C)cccc3OC(F)F)co2)cc1
InChIInChI=1S/C21H21F2N3O3/c1-13-6-8-15(9-7-13)19-25-16(12-28-19)10-11-24-21(27)26-18-14(2)4-3-5-17(18)29-20(22)23/h3-9,12,20H,10-11H2,1-2H3,(H2,24,26,27)
InChIKeyBTOXLOLVKSPLNY-UHFFFAOYSA-N
XLogP4.92
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]urea
CID 56557319
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-methoxyphenyl)urea
CID 51133290
1-(2-hydroxy-4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea
CID 110923046
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-methoxyurea
CID 86816786
1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(4-methyl-1-phenylpyrazol-3-yl)urea
CID 86896091
1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea
CID 111455113
ethyl N-[3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylamino]-3-oxopropyl]carbamate
CID 51105748
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2,4-dimethylbenzamide
CID 154805699
3-methoxy-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]benzamide
CID 146122399
1-[2-(difluoromethoxy)-6-methylphenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea
CID 56557413
N-[[2-[4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl]-3-methylpyridine-2-carboxamide
CID 68982000
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56519569

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea?
The IUPAC name of 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea (CID 56557318) is 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea.
What is the SMILES notation for 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea?
The canonical SMILES for 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea is Cc1ccc(-c2nc(CCNC(=O)Nc3c(C)cccc3OC(F)F)co2)cc1.
What is the InChIKey of 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea?
The InChIKey is BTOXLOLVKSPLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-13-6-8-15(9-7-13)19-25-16(12-28-19)10-11-24-21(27)26-18-14(2)4-3-5-17(18)29-20(22)23/h3-9,12,20H,10-11H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea?
1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea has a molecular weight of 401.41 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea is sourced from PubChem (CID 56557318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).