1-[(2,3-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)ethyl]urea

C18H21FN2O3 — CID 47065818

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)ethyl]urea
SMILESCOc1cccc(CNC(=O)NC(C)c2ccccc2F)c1OC
InChIInChI=1S/C18H21FN2O3/c1-12(14-8-4-5-9-15(14)19)21-18(22)20-11-13-7-6-10-16(23-2)17(13)24-3/h4-10,12H,11H2,1-3H3,(H2,20,21,22)
InChIKeyJIGKYEHZNZUJPL-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.40
Rot. Bonds6

About 1-[(2,3-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)ethyl]urea

1-[(2,3-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)ethyl]urea (PubChem CID 47065818) has the molecular formula C18H21FN2O3 and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)ethyl]urea
PubChem CID47065818
Molecular FormulaC18H21FN2O3
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)ethyl]urea
SMILESCOc1cccc(CNC(=O)NC(C)c2ccccc2F)c1OC
InChIInChI=1S/C18H21FN2O3/c1-12(14-8-4-5-9-15(14)19)21-18(22)20-11-13-7-6-10-16(23-2)17(13)24-3/h4-10,12H,11H2,1-3H3,(H2,20,21,22)
InChIKeyJIGKYEHZNZUJPL-UHFFFAOYSA-N
XLogP3.40
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methoxyphenyl)methyl]-3-[(1S)-1-(2-methylphenyl)ethyl]urea
CID 38152013
1-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 111505609
1-[(2-fluorophenyl)methyl]-3-[1-(2-methylphenyl)ethyl]urea
CID 51274243
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(1R)-1-(2-fluorophenyl)ethyl]urea
CID 30271365
1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2-methoxyphenyl)methyl]urea
CID 38149207
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(1S)-1-(2-fluorophenyl)ethyl]urea
CID 30271369
1-[(2-methoxyphenyl)methyl]-3-propan-2-ylurea
CID 23548352
1-[1-(2,4-difluorophenyl)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924294
N-[(2-fluorophenyl)methyl]-2,3-dimethoxybenzamide
CID 17068329
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 46590423
1-[1-(2-fluorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 113219964
N-[(2,3-dimethoxyphenyl)methyl]-2-methoxyacetamide
CID 47161214

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)ethyl]urea (CID 47065818) is 1-[(2,3-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)ethyl]urea is COc1cccc(CNC(=O)NC(C)c2ccccc2F)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)ethyl]urea?
The InChIKey is JIGKYEHZNZUJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3/c1-12(14-8-4-5-9-15(14)19)21-18(22)20-11-13-7-6-10-16(23-2)17(13)24-3/h4-10,12H,11H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)ethyl]urea?
1-[(2,3-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)ethyl]urea has a molecular weight of 332.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)ethyl]urea is sourced from PubChem (CID 47065818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).