1-(2-cyano-4-fluorophenyl)-3-[2-(3-methylphenoxy)ethyl]urea

C17H16FN3O2 — CID 78838970

IUPAC1-(2-cyano-4-fluorophenyl)-3-[2-(3-methylphenoxy)ethyl]urea
SMILESCc1cccc(OCCNC(=O)Nc2ccc(F)cc2C#N)c1
InChIInChI=1S/C17H16FN3O2/c1-12-3-2-4-15(9-12)23-8-7-20-17(22)21-16-6-5-14(18)10-13(16)11-19/h2-6,9-10H,7-8H2,1H3,(H2,20,21,22)
InChIKeyYLABTTHDOCAVGR-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.21
Rot. Bonds5

About 1-(2-cyano-4-fluorophenyl)-3-[2-(3-methylphenoxy)ethyl]urea

1-(2-cyano-4-fluorophenyl)-3-[2-(3-methylphenoxy)ethyl]urea (PubChem CID 78838970) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-3-[2-(3-methylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-3-[2-(3-methylphenoxy)ethyl]urea
PubChem CID78838970
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name1-(2-cyano-4-fluorophenyl)-3-[2-(3-methylphenoxy)ethyl]urea
SMILESCc1cccc(OCCNC(=O)Nc2ccc(F)cc2C#N)c1
InChIInChI=1S/C17H16FN3O2/c1-12-3-2-4-15(9-12)23-8-7-20-17(22)21-16-6-5-14(18)10-13(16)11-19/h2-6,9-10H,7-8H2,1H3,(H2,20,21,22)
InChIKeyYLABTTHDOCAVGR-UHFFFAOYSA-N
XLogP3.21
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-methylphenyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 112969960
1-[2-(3-chlorophenoxy)ethyl]-3-(2-cyanophenyl)urea
CID 112970884
1-(4-bromo-2-methylphenyl)-3-[2-(3-fluorophenoxy)ethyl]urea
CID 112970416
1-[2-(3-tert-butylphenoxy)ethyl]-3-(2,4-difluorophenyl)urea
CID 112972799
1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111926832
1-(2,4-dimethylphenyl)-3-[2-(3-ethoxyphenoxy)ethyl]urea
CID 112973028
5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878
1-(5-chloro-2-methoxyphenyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 112969963
(2R)-N-[2-(4-fluorophenoxy)ethyl]-2-(3-methylphenoxy)propanamide
CID 37363339
N-[2-[(2-cyano-4-fluorophenyl)carbamoylamino]ethyl]cyclopropanecarboxamide
CID 78894739
5-fluoro-2-(2-phenoxyethylamino)benzonitrile
CID 63674810
1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115577068

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[2-(3-methylphenoxy)ethyl]urea?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[2-(3-methylphenoxy)ethyl]urea (CID 78838970) is 1-(2-cyano-4-fluorophenyl)-3-[2-(3-methylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-3-[2-(3-methylphenoxy)ethyl]urea?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-3-[2-(3-methylphenoxy)ethyl]urea is Cc1cccc(OCCNC(=O)Nc2ccc(F)cc2C#N)c1.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-3-[2-(3-methylphenoxy)ethyl]urea?
The InChIKey is YLABTTHDOCAVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-12-3-2-4-15(9-12)23-8-7-20-17(22)21-16-6-5-14(18)10-13(16)11-19/h2-6,9-10H,7-8H2,1H3,(H2,20,21,22).
What are the key properties of 1-(2-cyano-4-fluorophenyl)-3-[2-(3-methylphenoxy)ethyl]urea?
1-(2-cyano-4-fluorophenyl)-3-[2-(3-methylphenoxy)ethyl]urea has a molecular weight of 313.33 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-fluorophenyl)-3-[2-(3-methylphenoxy)ethyl]urea is sourced from PubChem (CID 78838970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).