3-[4-(difluoromethoxy)phenyl]-1-methyl-1-[2-[(2S)-oxan-2-yl]ethyl]urea

C16H22F2N2O3 — CID 125165120

IUPAC3-[4-(difluoromethoxy)phenyl]-1-methyl-1-[2-[(2S)-oxan-2-yl]ethyl]urea
SMILESCN(CC[C@@H]1CCCCO1)C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C16H22F2N2O3/c1-20(10-9-13-4-2-3-11-22-13)16(21)19-12-5-7-14(8-6-12)23-15(17)18/h5-8,13,15H,2-4,9-11H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyAYEJFIPCLOMWLR-ZDUSSCGKSA-N
MW328.36 g/mol
LogP3.71
Rot. Bonds6

About 3-[4-(difluoromethoxy)phenyl]-1-methyl-1-[2-[(2S)-oxan-2-yl]ethyl]urea

3-[4-(difluoromethoxy)phenyl]-1-methyl-1-[2-[(2S)-oxan-2-yl]ethyl]urea (PubChem CID 125165120) has the molecular formula C16H22F2N2O3 and a molecular weight of 328.36 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-1-methyl-1-[2-[(2S)-oxan-2-yl]ethyl]urea.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-1-methyl-1-[2-[(2S)-oxan-2-yl]ethyl]urea
PubChem CID125165120
Molecular FormulaC16H22F2N2O3
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Name3-[4-(difluoromethoxy)phenyl]-1-methyl-1-[2-[(2S)-oxan-2-yl]ethyl]urea
SMILESCN(CC[C@@H]1CCCCO1)C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C16H22F2N2O3/c1-20(10-9-13-4-2-3-11-22-13)16(21)19-12-5-7-14(8-6-12)23-15(17)18/h5-8,13,15H,2-4,9-11H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyAYEJFIPCLOMWLR-ZDUSSCGKSA-N
XLogP3.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[methyl-[2-(oxan-2-yl)ethyl]carbamoyl]amino]-N-propylbenzamide
CID 118769242
3-(2,4-dimethoxyphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea
CID 124523163
3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 94819523
1-methyl-3-[2-(2-methylpropoxy)phenyl]-1-[2-(oxan-2-yl)ethyl]urea
CID 118793915
3-[4-(1-hydroxyethyl)phenyl]-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61433968
3-[4-(3-fluorophenyl)phenyl]-1-methyl-1-[3-(oxolan-2-yl)propyl]urea
CID 118761000
3-(3-chloro-4-methylphenyl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea
CID 118767228
3-(2-chloro-5-methylphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea
CID 97279208
3-(1,3-benzodioxol-5-yl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea
CID 125167071
1-methyl-3-(3-methylbutyl)-1-[2-(oxan-2-yl)ethyl]urea
CID 110426616
3-(2-methoxyethyl)-1-methyl-1-[2-(oxan-2-yl)ethyl]urea
CID 110426615
2-chloro-N-methyl-5-[[methyl-[3-[(2R)-oxolan-2-yl]propyl]carbamoyl]amino]benzamide
CID 125170840

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-methyl-1-[2-[(2S)-oxan-2-yl]ethyl]urea?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-methyl-1-[2-[(2S)-oxan-2-yl]ethyl]urea (CID 125165120) is 3-[4-(difluoromethoxy)phenyl]-1-methyl-1-[2-[(2S)-oxan-2-yl]ethyl]urea.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-1-methyl-1-[2-[(2S)-oxan-2-yl]ethyl]urea?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-1-methyl-1-[2-[(2S)-oxan-2-yl]ethyl]urea is CN(CC[C@@H]1CCCCO1)C(=O)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-1-methyl-1-[2-[(2S)-oxan-2-yl]ethyl]urea?
The InChIKey is AYEJFIPCLOMWLR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22F2N2O3/c1-20(10-9-13-4-2-3-11-22-13)16(21)19-12-5-7-14(8-6-12)23-15(17)18/h5-8,13,15H,2-4,9-11H2,1H3,(H,19,21)/t13-/m0/s1.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-1-methyl-1-[2-[(2S)-oxan-2-yl]ethyl]urea?
3-[4-(difluoromethoxy)phenyl]-1-methyl-1-[2-[(2S)-oxan-2-yl]ethyl]urea has a molecular weight of 328.36 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-1-methyl-1-[2-[(2S)-oxan-2-yl]ethyl]urea is sourced from PubChem (CID 125165120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).