3-[[5-bromo-2-[(5R)-5-(difluoromethoxy)-2,2-dimethylheptyl]phenyl]methyl]-1-(hydroxymethyl)-1-methylurea

C20H31BrF2N2O3 — CID 70219761

IUPAC3-[[5-bromo-2-[(5R)-5-(difluoromethoxy)-2,2-dimethylheptyl]phenyl]methyl]-1-(hydroxymethyl)-1-methylurea
SMILESCC[C@H](CCC(C)(C)Cc1ccc(Br)cc1CNC(=O)N(C)CO)OC(F)F
InChIInChI=1S/C20H31BrF2N2O3/c1-5-17(28-18(22)23)8-9-20(2,3)11-14-6-7-16(21)10-15(14)12-24-19(27)25(4)13-26/h6-7,10,17-18,26H,5,8-9,11-13H2,1-4H3,(H,24,27)/t17-/m1/s1
InChIKeyWEEAWUPUXJXGHN-QGZVFWFLSA-N
MW465.38 g/mol
LogP4.91
Rot. Bonds11

About 3-[[5-bromo-2-[(5R)-5-(difluoromethoxy)-2,2-dimethylheptyl]phenyl]methyl]-1-(hydroxymethyl)-1-methylurea

3-[[5-bromo-2-[(5R)-5-(difluoromethoxy)-2,2-dimethylheptyl]phenyl]methyl]-1-(hydroxymethyl)-1-methylurea (PubChem CID 70219761) has the molecular formula C20H31BrF2N2O3 and a molecular weight of 465.38 g/mol. Its IUPAC name is 3-[[5-bromo-2-[(5R)-5-(difluoromethoxy)-2,2-dimethylheptyl]phenyl]methyl]-1-(hydroxymethyl)-1-methylurea.

Molecular Properties

Compound Name3-[[5-bromo-2-[(5R)-5-(difluoromethoxy)-2,2-dimethylheptyl]phenyl]methyl]-1-(hydroxymethyl)-1-methylurea
PubChem CID70219761
Molecular FormulaC20H31BrF2N2O3
Molecular Weight465.38 g/mol
Exact Mass464.15
IUPAC Name3-[[5-bromo-2-[(5R)-5-(difluoromethoxy)-2,2-dimethylheptyl]phenyl]methyl]-1-(hydroxymethyl)-1-methylurea
SMILESCC[C@H](CCC(C)(C)Cc1ccc(Br)cc1CNC(=O)N(C)CO)OC(F)F
InChIInChI=1S/C20H31BrF2N2O3/c1-5-17(28-18(22)23)8-9-20(2,3)11-14-6-7-16(21)10-15(14)12-24-19(27)25(4)13-26/h6-7,10,17-18,26H,5,8-9,11-13H2,1-4H3,(H,24,27)/t17-/m1/s1
InChIKeyWEEAWUPUXJXGHN-QGZVFWFLSA-N
XLogP4.91
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(5-Bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea
CID 99824131
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139375
1-[[4-Bromo-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea
CID 84595173
1-[(4-Bromo-2-methylphenyl)methyl]-3-(4-hydroxycyclohexyl)urea
CID 75361672
3-[(5-bromo-2-methylphenyl)methyl]-1-[(2R)-2-hydroxypropyl]-1-methylurea
CID 99824217
3-[(5-bromo-2-methylphenyl)methyl]-1-[(2S)-2-hydroxypropyl]-1-methylurea
CID 99824218
1-[(4-Bromo-2-methylphenyl)methyl]-3-(3-hydroxy-4-methoxybutyl)urea
CID 109916057
3-[(4-Bromo-2-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea
CID 109924037
3-[(4-Bromo-2-methylphenyl)methyl]-1-(2-hydroxypropyl)-1-methylurea
CID 109964919
3-[(4-Bromo-2-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea
CID 111117200
1-[(4-Bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea
CID 111117202
3-[(4-Bromo-2-methylphenyl)methyl]-1-butyl-1-(2-hydroxyethyl)urea
CID 111117205

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-[(5R)-5-(difluoromethoxy)-2,2-dimethylheptyl]phenyl]methyl]-1-(hydroxymethyl)-1-methylurea?
The IUPAC name of 3-[[5-bromo-2-[(5R)-5-(difluoromethoxy)-2,2-dimethylheptyl]phenyl]methyl]-1-(hydroxymethyl)-1-methylurea (CID 70219761) is 3-[[5-bromo-2-[(5R)-5-(difluoromethoxy)-2,2-dimethylheptyl]phenyl]methyl]-1-(hydroxymethyl)-1-methylurea.
What is the SMILES notation for 3-[[5-bromo-2-[(5R)-5-(difluoromethoxy)-2,2-dimethylheptyl]phenyl]methyl]-1-(hydroxymethyl)-1-methylurea?
The canonical SMILES for 3-[[5-bromo-2-[(5R)-5-(difluoromethoxy)-2,2-dimethylheptyl]phenyl]methyl]-1-(hydroxymethyl)-1-methylurea is CC[C@H](CCC(C)(C)Cc1ccc(Br)cc1CNC(=O)N(C)CO)OC(F)F.
What is the InChIKey of 3-[[5-bromo-2-[(5R)-5-(difluoromethoxy)-2,2-dimethylheptyl]phenyl]methyl]-1-(hydroxymethyl)-1-methylurea?
The InChIKey is WEEAWUPUXJXGHN-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H31BrF2N2O3/c1-5-17(28-18(22)23)8-9-20(2,3)11-14-6-7-16(21)10-15(14)12-24-19(27)25(4)13-26/h6-7,10,17-18,26H,5,8-9,11-13H2,1-4H3,(H,24,27)/t17-/m1/s1.
What are the key properties of 3-[[5-bromo-2-[(5R)-5-(difluoromethoxy)-2,2-dimethylheptyl]phenyl]methyl]-1-(hydroxymethyl)-1-methylurea?
3-[[5-bromo-2-[(5R)-5-(difluoromethoxy)-2,2-dimethylheptyl]phenyl]methyl]-1-(hydroxymethyl)-1-methylurea has a molecular weight of 465.38 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-[(5R)-5-(difluoromethoxy)-2,2-dimethylheptyl]phenyl]methyl]-1-(hydroxymethyl)-1-methylurea is sourced from PubChem (CID 70219761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).