1-[3-(cyanomethoxy)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea

C17H16FN3O2 — CID 51116764

IUPAC1-[3-(cyanomethoxy)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
SMILESN#CCOc1cccc(NC(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C17H16FN3O2/c18-14-6-4-13(5-7-14)8-10-20-17(22)21-15-2-1-3-16(12-15)23-11-9-19/h1-7,12H,8,10-11H2,(H2,20,21,22)
InChIKeyJIVYGGMBJQKHDV-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.09
Rot. Bonds6

About 1-[3-(cyanomethoxy)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea

1-[3-(cyanomethoxy)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea (PubChem CID 51116764) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 1-[3-(cyanomethoxy)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(cyanomethoxy)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
PubChem CID51116764
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name1-[3-(cyanomethoxy)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
SMILESN#CCOc1cccc(NC(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C17H16FN3O2/c18-14-6-4-13(5-7-14)8-10-20-17(22)21-15-2-1-3-16(12-15)23-11-9-19/h1-7,12H,8,10-11H2,(H2,20,21,22)
InChIKeyJIVYGGMBJQKHDV-UHFFFAOYSA-N
XLogP3.09
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(cyanomethoxy)phenyl]-3-ethylurea
CID 43175550
1-[2-(4-fluorophenyl)ethyl]-3-[3-(2-methylsulfonylethoxy)phenyl]urea
CID 60616240
1-[2-(4-fluorophenyl)ethyl]-3-[3-(phenylcarbamoylamino)phenyl]urea
CID 52596306
N-[3-(cyanomethoxy)phenyl]acetamide
CID 43093084
1-[3-(cyanomethoxy)phenyl]-3-(3-methylphenyl)urea
CID 43369603
[3-(cyanomethoxy)phenyl]urea
CID 43369607
1-(2-phenylethyl)-3-(3-prop-2-enoxyphenyl)urea
CID 60576890
1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(3-pyridin-4-yloxyphenyl)urea
CID 86940266
N-[3-[4-[2-(4-methoxyphenyl)ethylcarbamoylamino]but-2-ynoxy]phenyl]acetamide
CID 90577466
3-[3-(cyanomethoxy)anilino]-3-oxopropanoic acid
CID 55049734
2-bromo-N-[3-(cyanomethoxy)phenyl]-4-fluorobenzamide
CID 43175442
4-(chloromethyl)-N-[3-(cyanomethoxy)phenyl]benzamide
CID 43699575

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyanomethoxy)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[3-(cyanomethoxy)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea (CID 51116764) is 1-[3-(cyanomethoxy)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[3-(cyanomethoxy)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[3-(cyanomethoxy)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea is N#CCOc1cccc(NC(=O)NCCc2ccc(F)cc2)c1.
What is the InChIKey of 1-[3-(cyanomethoxy)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The InChIKey is JIVYGGMBJQKHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c18-14-6-4-13(5-7-14)8-10-20-17(22)21-15-2-1-3-16(12-15)23-11-9-19/h1-7,12H,8,10-11H2,(H2,20,21,22).
What are the key properties of 1-[3-(cyanomethoxy)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea?
1-[3-(cyanomethoxy)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea has a molecular weight of 313.33 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyanomethoxy)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 51116764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).