1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(2-methylpropyl)urea

C14H18FN3O — CID 54940564

IUPAC1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(2-methylpropyl)urea
SMILESCC(C)CN(CCC#N)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C14H18FN3O/c1-11(2)10-18(9-3-8-16)14(19)17-13-6-4-12(15)5-7-13/h4-7,11H,3,9-10H2,1-2H3,(H,17,19)
InChIKeyUQCGUNOYKFPDPL-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.23
Rot. Bonds5

About 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(2-methylpropyl)urea

1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(2-methylpropyl)urea (PubChem CID 54940564) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(2-methylpropyl)urea
PubChem CID54940564
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(2-methylpropyl)urea
SMILESCC(C)CN(CCC#N)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C14H18FN3O/c1-11(2)10-18(9-3-8-16)14(19)17-13-6-4-12(15)5-7-13/h4-7,11H,3,9-10H2,1-2H3,(H,17,19)
InChIKeyUQCGUNOYKFPDPL-UHFFFAOYSA-N
XLogP3.23
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(2-methylpropyl)urea?
The IUPAC name of 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(2-methylpropyl)urea (CID 54940564) is 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(2-methylpropyl)urea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(2-methylpropyl)urea?
The canonical SMILES for 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(2-methylpropyl)urea is CC(C)CN(CCC#N)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(2-methylpropyl)urea?
The InChIKey is UQCGUNOYKFPDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-11(2)10-18(9-3-8-16)14(19)17-13-6-4-12(15)5-7-13/h4-7,11H,3,9-10H2,1-2H3,(H,17,19).
What are the key properties of 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(2-methylpropyl)urea?
1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(2-methylpropyl)urea has a molecular weight of 263.32 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(2-methylpropyl)urea is sourced from PubChem (CID 54940564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).