3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylurea

C21H22F2N2O4 — CID 112828988

IUPAC3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylurea
SMILESCCc1oc2ccccc2c1CN(C)C(=O)Nc1cc(OC)ccc1OC(F)F
InChIInChI=1S/C21H22F2N2O4/c1-4-17-15(14-7-5-6-8-18(14)28-17)12-25(2)21(26)24-16-11-13(27-3)9-10-19(16)29-20(22)23/h5-11,20H,4,12H2,1-3H3,(H,24,26)
InChIKeyUPUJJGSIVTYICH-UHFFFAOYSA-N
MW404.41 g/mol
LogP5.27
Rot. Bonds7

About 3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylurea

3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylurea (PubChem CID 112828988) has the molecular formula C21H22F2N2O4 and a molecular weight of 404.41 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylurea
PubChem CID112828988
Molecular FormulaC21H22F2N2O4
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Name3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylurea
SMILESCCc1oc2ccccc2c1CN(C)C(=O)Nc1cc(OC)ccc1OC(F)F
InChIInChI=1S/C21H22F2N2O4/c1-4-17-15(14-7-5-6-8-18(14)28-17)12-25(2)21(26)24-16-11-13(27-3)9-10-19(16)29-20(22)23/h5-11,20H,4,12H2,1-3H3,(H,24,26)
InChIKeyUPUJJGSIVTYICH-UHFFFAOYSA-N
XLogP5.27
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylurea with MolForge

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Related Compounds

3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylurea
CID 78874537
3-(3,4-dimethoxyphenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylurea
CID 86986903
N-[2-(difluoromethoxy)-5-methoxyphenyl]-2,2-dimethylpropanamide
CID 64593385
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119694657
2-bromo-N-[2-(difluoromethoxy)-5-methoxyphenyl]propanamide
CID 107903735
2-bromo-N-[2-(difluoromethoxy)-5-methoxyphenyl]butanamide
CID 62856668
(2S)-2-amino-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N,4-dimethylpentanamide
CID 119694692
2-[[2-(difluoromethoxy)-5-methoxyanilino]methyl]phenol
CID 43699564
1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea
CID 78893656
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(3-methoxyphenyl)-N,5-dimethyltriazole-4-carboxamide
CID 55650122
2-(cyclopropylmethylamino)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methylacetamide;hydrochloride
CID 119694665
N-[2-(difluoromethoxy)-5-methoxyphenyl]-2-(methylamino)acetamide;hydrochloride
CID 119715086

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylurea?
The IUPAC name of 3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylurea (CID 112828988) is 3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylurea?
The canonical SMILES for 3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylurea is CCc1oc2ccccc2c1CN(C)C(=O)Nc1cc(OC)ccc1OC(F)F.
What is the InChIKey of 3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylurea?
The InChIKey is UPUJJGSIVTYICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O4/c1-4-17-15(14-7-5-6-8-18(14)28-17)12-25(2)21(26)24-16-11-13(27-3)9-10-19(16)29-20(22)23/h5-11,20H,4,12H2,1-3H3,(H,24,26).
What are the key properties of 3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylurea?
3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylurea has a molecular weight of 404.41 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylurea is sourced from PubChem (CID 112828988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).