3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[[(2S)-oxolan-2-yl]methyl]urea

C15H20F2N2O4 — CID 94819523

IUPAC3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCOc1ccc(NC(=O)N(C)C[C@@H]2CCCO2)cc1OC(F)F
InChIInChI=1S/C15H20F2N2O4/c1-19(9-11-4-3-7-22-11)15(20)18-10-5-6-12(21-2)13(8-10)23-14(16)17/h5-6,8,11,14H,3-4,7,9H2,1-2H3,(H,18,20)/t11-/m0/s1
InChIKeyYGNCFGCOJUHJIG-NSHDSACASA-N
MW330.33 g/mol
LogP2.94
Rot. Bonds6

About 3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[[(2S)-oxolan-2-yl]methyl]urea

3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 94819523) has the molecular formula C15H20F2N2O4 and a molecular weight of 330.33 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID94819523
Molecular FormulaC15H20F2N2O4
Molecular Weight330.33 g/mol
Exact Mass330.14
IUPAC Name3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCOc1ccc(NC(=O)N(C)C[C@@H]2CCCO2)cc1OC(F)F
InChIInChI=1S/C15H20F2N2O4/c1-19(9-11-4-3-7-22-11)15(20)18-10-5-6-12(21-2)13(8-10)23-14(16)17/h5-6,8,11,14H,3-4,7,9H2,1-2H3,(H,18,20)/t11-/m0/s1
InChIKeyYGNCFGCOJUHJIG-NSHDSACASA-N
XLogP2.94
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-chloro-4-(difluoromethoxy)phenyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109396930
2-methylpropyl N-[3-[[methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate
CID 95259052
3-[4-(difluoromethoxy)phenyl]-1-methyl-1-[2-[(2S)-oxan-2-yl]ethyl]urea
CID 125165120
3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[(1S,2R)-2-methylsulfonylcyclopentyl]urea
CID 96998039
3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-(2-methylsulfonylcyclopentyl)urea
CID 71849125
3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61174521
3-[4-(1-hydroxyethyl)phenyl]-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61433968
3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1,1-bis(oxolan-2-ylmethyl)urea
CID 47041591
N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943726
N-tert-butyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]benzamide
CID 94818819
N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 18226804
1-[4-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 75451511

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 94819523) is 3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[[(2S)-oxolan-2-yl]methyl]urea is COc1ccc(NC(=O)N(C)C[C@@H]2CCCO2)cc1OC(F)F.
What is the InChIKey of 3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is YGNCFGCOJUHJIG-NSHDSACASA-N. The full InChI is InChI=1S/C15H20F2N2O4/c1-19(9-11-4-3-7-22-11)15(20)18-10-5-6-12(21-2)13(8-10)23-14(16)17/h5-6,8,11,14H,3-4,7,9H2,1-2H3,(H,18,20)/t11-/m0/s1.
What are the key properties of 3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[[(2S)-oxolan-2-yl]methyl]urea?
3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 330.33 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 94819523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).