3-(3,5-difluorophenyl)-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea

C17H18F2N2O3 — CID 96542792

IUPAC3-(3,5-difluorophenyl)-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
SMILESCOc1ccc([C@@H](CO)N(C)C(=O)Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C17H18F2N2O3/c1-21(16(10-22)11-3-5-15(24-2)6-4-11)17(23)20-14-8-12(18)7-13(19)9-14/h3-9,16,22H,10H2,1-2H3,(H,20,23)/t16-/m1/s1
InChIKeyXTQBEMKPIQSJRW-MRXNPFEDSA-N
MW336.34 g/mol
LogP3.17
Rot. Bonds5

About 3-(3,5-difluorophenyl)-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea

3-(3,5-difluorophenyl)-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea (PubChem CID 96542792) has the molecular formula C17H18F2N2O3 and a molecular weight of 336.34 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
PubChem CID96542792
Molecular FormulaC17H18F2N2O3
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name3-(3,5-difluorophenyl)-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
SMILESCOc1ccc([C@@H](CO)N(C)C(=O)Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C17H18F2N2O3/c1-21(16(10-22)11-3-5-15(24-2)6-4-11)17(23)20-14-8-12(18)7-13(19)9-14/h3-9,16,22H,10H2,1-2H3,(H,20,23)/t16-/m1/s1
InChIKeyXTQBEMKPIQSJRW-MRXNPFEDSA-N
XLogP3.17
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4-methylphenyl)-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 111122927
3-butyl-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 97027616
3-benzyl-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 111122932
2-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylcarbamoyl]amino]-N-methoxyacetamide
CID 167860284
N-(3,5-difluorophenyl)-N'-[(1S)-1-(4-methoxyphenyl)propyl]oxamide
CID 95597018
3-[(2,4-dimethylphenyl)methyl]-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 97250367
2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]-N-phenylacetamide
CID 111122600
1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 71876255
1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[(1-methylpyrrol-3-yl)methyl]urea
CID 84594741
3-(3-fluoro-5-methoxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99716494
1-[1-(4-fluorophenyl)propyl]-1-methyl-3-phenylurea
CID 54774133
N-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-2-(3-methoxyphenyl)sulfanyl-N-methylacetamide
CID 97260253

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea?
The IUPAC name of 3-(3,5-difluorophenyl)-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea (CID 96542792) is 3-(3,5-difluorophenyl)-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea.
What is the SMILES notation for 3-(3,5-difluorophenyl)-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea?
The canonical SMILES for 3-(3,5-difluorophenyl)-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea is COc1ccc([C@@H](CO)N(C)C(=O)Nc2cc(F)cc(F)c2)cc1.
What is the InChIKey of 3-(3,5-difluorophenyl)-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea?
The InChIKey is XTQBEMKPIQSJRW-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18F2N2O3/c1-21(16(10-22)11-3-5-15(24-2)6-4-11)17(23)20-14-8-12(18)7-13(19)9-14/h3-9,16,22H,10H2,1-2H3,(H,20,23)/t16-/m1/s1.
What are the key properties of 3-(3,5-difluorophenyl)-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea?
3-(3,5-difluorophenyl)-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea has a molecular weight of 336.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea is sourced from PubChem (CID 96542792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).