1-(2-cyano-4-fluorophenyl)-3-[[4-(diethylaminomethyl)phenyl]methyl]urea

C20H23FN4O — CID 78839329

IUPAC1-(2-cyano-4-fluorophenyl)-3-[[4-(diethylaminomethyl)phenyl]methyl]urea
SMILESCCN(CC)Cc1ccc(CNC(=O)Nc2ccc(F)cc2C#N)cc1
InChIInChI=1S/C20H23FN4O/c1-3-25(4-2)14-16-7-5-15(6-8-16)13-23-20(26)24-19-10-9-18(21)11-17(19)12-22/h5-11H,3-4,13-14H2,1-2H3,(H2,23,24,26)
InChIKeyNLFRJNDRNJYRCY-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.86
Rot. Bonds7

About 1-(2-cyano-4-fluorophenyl)-3-[[4-(diethylaminomethyl)phenyl]methyl]urea

1-(2-cyano-4-fluorophenyl)-3-[[4-(diethylaminomethyl)phenyl]methyl]urea (PubChem CID 78839329) has the molecular formula C20H23FN4O and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-3-[[4-(diethylaminomethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-3-[[4-(diethylaminomethyl)phenyl]methyl]urea
PubChem CID78839329
Molecular FormulaC20H23FN4O
Molecular Weight354.43 g/mol
Exact Mass354.19
IUPAC Name1-(2-cyano-4-fluorophenyl)-3-[[4-(diethylaminomethyl)phenyl]methyl]urea
SMILESCCN(CC)Cc1ccc(CNC(=O)Nc2ccc(F)cc2C#N)cc1
InChIInChI=1S/C20H23FN4O/c1-3-25(4-2)14-16-7-5-15(6-8-16)13-23-20(26)24-19-10-9-18(21)11-17(19)12-22/h5-11H,3-4,13-14H2,1-2H3,(H2,23,24,26)
InChIKeyNLFRJNDRNJYRCY-UHFFFAOYSA-N
XLogP3.86
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyano-4-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 78894585
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide
CID 78839111
1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115577068
N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 82015353
(2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid
CID 82016256
1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea
CID 78894621
1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea
CID 78839682
N-[2-[(2-cyano-4-fluorophenyl)carbamoylamino]ethyl]cyclopropanecarboxamide
CID 78894739
1-(2-cyano-4-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 115279853
3-[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]-N-ethyl-4-methylbenzamide
CID 86993613
3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid
CID 82683792

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[[4-(diethylaminomethyl)phenyl]methyl]urea?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[[4-(diethylaminomethyl)phenyl]methyl]urea (CID 78839329) is 1-(2-cyano-4-fluorophenyl)-3-[[4-(diethylaminomethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-3-[[4-(diethylaminomethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-3-[[4-(diethylaminomethyl)phenyl]methyl]urea is CCN(CC)Cc1ccc(CNC(=O)Nc2ccc(F)cc2C#N)cc1.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-3-[[4-(diethylaminomethyl)phenyl]methyl]urea?
The InChIKey is NLFRJNDRNJYRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O/c1-3-25(4-2)14-16-7-5-15(6-8-16)13-23-20(26)24-19-10-9-18(21)11-17(19)12-22/h5-11H,3-4,13-14H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-(2-cyano-4-fluorophenyl)-3-[[4-(diethylaminomethyl)phenyl]methyl]urea?
1-(2-cyano-4-fluorophenyl)-3-[[4-(diethylaminomethyl)phenyl]methyl]urea has a molecular weight of 354.43 g/mol, XLogP of 3.86, 7 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-(diethylaminomethyl)phenyl]methyl]urea is sourced from PubChem (CID 78839329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).