1-(2-cyano-4-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea

C18H18FN3O2 — CID 78894585

IUPAC1-(2-cyano-4-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
SMILESCC(C)Oc1ccc(CNC(=O)Nc2ccc(F)cc2C#N)cc1
InChIInChI=1S/C18H18FN3O2/c1-12(2)24-16-6-3-13(4-7-16)11-21-18(23)22-17-8-5-15(19)9-14(17)10-20/h3-9,12H,11H2,1-2H3,(H2,21,22,23)
InChIKeyUBDZYOKEALQEEY-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.81
Rot. Bonds5

About 1-(2-cyano-4-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea

1-(2-cyano-4-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea (PubChem CID 78894585) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
PubChem CID78894585
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name1-(2-cyano-4-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
SMILESCC(C)Oc1ccc(CNC(=O)Nc2ccc(F)cc2C#N)cc1
InChIInChI=1S/C18H18FN3O2/c1-12(2)24-16-6-3-13(4-7-16)11-21-18(23)22-17-8-5-15(19)9-14(17)10-20/h3-9,12H,11H2,1-2H3,(H2,21,22,23)
InChIKeyUBDZYOKEALQEEY-UHFFFAOYSA-N
XLogP3.81
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyano-4-fluorophenyl)-3-[[4-(diethylaminomethyl)phenyl]methyl]urea
CID 78839329
1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111926832
4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 82016044
1-[(4-fluorophenyl)methyl]-3-[4-(4-propan-2-yloxyphenyl)butan-2-yl]urea
CID 60544210
5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878
1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115577068
1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea
CID 78839868
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide
CID 78839111
1-(5-bromo-2-methylphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 55792899
3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 82015353
2-(4-cyanophenoxy)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 134055001
1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea
CID 78894621

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea (CID 78894585) is 1-(2-cyano-4-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea is CC(C)Oc1ccc(CNC(=O)Nc2ccc(F)cc2C#N)cc1.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea?
The InChIKey is UBDZYOKEALQEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-12(2)24-16-6-3-13(4-7-16)11-21-18(23)22-17-8-5-15(19)9-14(17)10-20/h3-9,12H,11H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(2-cyano-4-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea?
1-(2-cyano-4-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea has a molecular weight of 327.36 g/mol, XLogP of 3.81, 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-[(4-propan-2-yloxyphenyl)methyl]urea is sourced from PubChem (CID 78894585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).