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

C18H18FN3O2 — CID 78839337

IUPAC3-(2-cyano-4-fluorophenyl)-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea
SMILESCc1ccc(OCCN(C)C(=O)Nc2ccc(F)cc2C#N)cc1
InChIInChI=1S/C18H18FN3O2/c1-13-3-6-16(7-4-13)24-10-9-22(2)18(23)21-17-8-5-15(19)11-14(17)12-20/h3-8,11H,9-10H2,1-2H3,(H,21,23)
InChIKeyITXBLFPDRZHARN-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.55
Rot. Bonds5

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

3-(2-cyano-4-fluorophenyl)-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea (PubChem CID 78839337) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-(2-cyano-4-fluorophenyl)-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea.

Molecular Properties

Compound Name3-(2-cyano-4-fluorophenyl)-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea
PubChem CID78839337
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name3-(2-cyano-4-fluorophenyl)-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea
SMILESCc1ccc(OCCN(C)C(=O)Nc2ccc(F)cc2C#N)cc1
InChIInChI=1S/C18H18FN3O2/c1-13-3-6-16(7-4-13)24-10-9-22(2)18(23)21-17-8-5-15(19)11-14(17)12-20/h3-8,11H,9-10H2,1-2H3,(H,21,23)
InChIKeyITXBLFPDRZHARN-UHFFFAOYSA-N
XLogP3.55
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-cyano-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)urea
CID 78839739
3-(2-cyano-4-fluorophenyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylurea
CID 78839338
4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 82016572
1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea
CID 78839682
N-(2-cyano-4-fluorophenyl)-4-methylbenzamide
CID 79947423
3-(2-bromo-4-methylphenyl)-1-[2-(4-chlorophenoxy)ethyl]-1-methylurea
CID 52593166
1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea
CID 55694053
1-(2-cyano-4-fluorophenyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 78838970
1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea
CID 112839901
N-(2,4-difluorophenyl)-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]propanamide
CID 18094905
3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 82017138
N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-fluorophenyl)-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea?
The IUPAC name of 3-(2-cyano-4-fluorophenyl)-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea (CID 78839337) is 3-(2-cyano-4-fluorophenyl)-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea.
What is the SMILES notation for 3-(2-cyano-4-fluorophenyl)-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea?
The canonical SMILES for 3-(2-cyano-4-fluorophenyl)-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea is Cc1ccc(OCCN(C)C(=O)Nc2ccc(F)cc2C#N)cc1.
What is the InChIKey of 3-(2-cyano-4-fluorophenyl)-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea?
The InChIKey is ITXBLFPDRZHARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-13-3-6-16(7-4-13)24-10-9-22(2)18(23)21-17-8-5-15(19)11-14(17)12-20/h3-8,11H,9-10H2,1-2H3,(H,21,23).
What are the key properties of 3-(2-cyano-4-fluorophenyl)-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea?
3-(2-cyano-4-fluorophenyl)-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea has a molecular weight of 327.36 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-4-fluorophenyl)-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea is sourced from PubChem (CID 78839337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).