1-[2-(3,4-difluorophenoxy)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea

C17H18F2N2O3 — CID 111435092

IUPAC1-[2-(3,4-difluorophenoxy)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
SMILESO=C(NCCOc1ccc(F)c(F)c1)NCc1ccccc1CO
InChIInChI=1S/C17H18F2N2O3/c18-15-6-5-14(9-16(15)19)24-8-7-20-17(23)21-10-12-3-1-2-4-13(12)11-22/h1-6,9,22H,7-8,10-11H2,(H2,20,21,23)
InChIKeySMYRPDNKAIFBCY-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.34
Rot. Bonds7

About 1-[2-(3,4-difluorophenoxy)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea

1-[2-(3,4-difluorophenoxy)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea (PubChem CID 111435092) has the molecular formula C17H18F2N2O3 and a molecular weight of 336.34 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenoxy)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenoxy)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
PubChem CID111435092
Molecular FormulaC17H18F2N2O3
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name1-[2-(3,4-difluorophenoxy)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
SMILESO=C(NCCOc1ccc(F)c(F)c1)NCc1ccccc1CO
InChIInChI=1S/C17H18F2N2O3/c18-15-6-5-14(9-16(15)19)24-8-7-20-17(23)21-10-12-3-1-2-4-13(12)11-22/h1-6,9,22H,7-8,10-11H2,(H2,20,21,23)
InChIKeySMYRPDNKAIFBCY-UHFFFAOYSA-N
XLogP2.34
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(hydroxymethyl)phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]urea
CID 110924287
1-[2-(4-chlorophenoxy)ethyl]-3-[(2-fluorophenyl)methyl]urea
CID 112970906
1-[2-(4-chlorophenoxy)ethyl]-3-[(2-chlorophenyl)methyl]urea
CID 112970907
1-[2-(3,4-difluorophenoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea
CID 112976455
2-(3,4-difluorophenoxy)-N-(2-phenoxyethyl)acetamide
CID 35057390
1-(2,5-dichlorophenyl)-3-[2-(3,4-difluorophenoxy)ethyl]urea
CID 112976444
1-(2,4-dichlorophenyl)-3-[2-(3,4-difluorophenoxy)ethyl]urea
CID 112976443
1-[2-(3,5-difluorophenyl)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924408
3-amino-N-[2-(3,4-difluorophenoxy)ethyl]-2-methylbutanamide;hydrochloride
CID 120500595
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 111435144
1-[2-(4-fluorophenoxy)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 55743958
1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenoxy)ethyl]urea
CID 112976389

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenoxy)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-[2-(3,4-difluorophenoxy)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea (CID 111435092) is 1-[2-(3,4-difluorophenoxy)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[2-(3,4-difluorophenoxy)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[2-(3,4-difluorophenoxy)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea is O=C(NCCOc1ccc(F)c(F)c1)NCc1ccccc1CO.
What is the InChIKey of 1-[2-(3,4-difluorophenoxy)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
The InChIKey is SMYRPDNKAIFBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O3/c18-15-6-5-14(9-16(15)19)24-8-7-20-17(23)21-10-12-3-1-2-4-13(12)11-22/h1-6,9,22H,7-8,10-11H2,(H2,20,21,23).
What are the key properties of 1-[2-(3,4-difluorophenoxy)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
1-[2-(3,4-difluorophenoxy)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea has a molecular weight of 336.34 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenoxy)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 111435092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).