1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea

C17H17FN2O2 — CID 108906376

IUPAC1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea
SMILESO=C(N/C=C/c1cccc(F)c1)NCc1ccc(CO)cc1
InChIInChI=1S/C17H17FN2O2/c18-16-3-1-2-13(10-16)8-9-19-17(22)20-11-14-4-6-15(12-21)7-5-14/h1-10,21H,11-12H2,(H2,19,20,22)/b9-8+
InChIKeyDDMVSFSPPALGLX-CMDGGOBGSA-N
MW300.33 g/mol
LogP2.79
Rot. Bonds5

About 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea

1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea (PubChem CID 108906376) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea
PubChem CID108906376
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea
SMILESO=C(N/C=C/c1cccc(F)c1)NCc1ccc(CO)cc1
InChIInChI=1S/C17H17FN2O2/c18-16-3-1-2-13(10-16)8-9-19-17(22)20-11-14-4-6-15(12-21)7-5-14/h1-10,21H,11-12H2,(H2,19,20,22)/b9-8+
InChIKeyDDMVSFSPPALGLX-CMDGGOBGSA-N
XLogP2.79
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Fluorophenyl)-3-[[4-(1-hydroxyethyl)phenyl]methyl]urea
CID 47070326
1-[[3-Fluoro-4-(hydroxymethyl)phenyl]methyl]-3-(4-methylphenyl)urea
CID 47070339
1-[2-(3-Fluorophenyl)-2-hydroxyethyl]-3-[(2-fluorophenyl)methyl]urea
CID 47081484
1-[2-(3-Fluorophenyl)-2-hydroxyethyl]-3-(2-phenylethyl)urea
CID 47081485
1-Benzyl-3-[2-(3-fluorophenyl)-2-hydroxyethyl]urea
CID 51094198
1-[2-(2-Fluorophenyl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]urea
CID 51094201
1-[2-(3-Fluorophenyl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]urea
CID 51094206
1-[2-(3-Fluorophenyl)-2-hydroxyethyl]-3-[(3-fluorophenyl)methyl]urea
CID 53557729
1-[2-(4-Fluorophenyl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]urea
CID 53581747
1-Benzyl-3-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)urea
CID 56765522
1-[2-(2,5-Difluorophenyl)ethyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 71925066
[Hydroxy(phenyl)methyl]urea
CID 70115442

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea (CID 108906376) is 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea is O=C(N/C=C/c1cccc(F)c1)NCc1ccc(CO)cc1.
What is the InChIKey of 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea?
The InChIKey is DDMVSFSPPALGLX-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H17FN2O2/c18-16-3-1-2-13(10-16)8-9-19-17(22)20-11-14-4-6-15(12-21)7-5-14/h1-10,21H,11-12H2,(H2,19,20,22)/b9-8+.
What are the key properties of 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea?
1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea has a molecular weight of 300.33 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 108906376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).