1-[(4-fluorophenyl)methyl]-3-pentylurea

C13H19FN2O — CID 38154712

IUPAC1-[(4-fluorophenyl)methyl]-3-pentylurea
SMILESCCCCCNC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C13H19FN2O/c1-2-3-4-9-15-13(17)16-10-11-5-7-12(14)8-6-11/h5-8H,2-4,9-10H2,1H3,(H2,15,16,17)
InChIKeyNWQALWHHEJYJJZ-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.82
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-3-pentylurea

1-[(4-fluorophenyl)methyl]-3-pentylurea (PubChem CID 38154712) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-pentylurea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-pentylurea
PubChem CID38154712
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name1-[(4-fluorophenyl)methyl]-3-pentylurea
SMILESCCCCCNC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C13H19FN2O/c1-2-3-4-9-15-13(17)16-10-11-5-7-12(14)8-6-11/h5-8H,2-4,9-10H2,1H3,(H2,15,16,17)
InChIKeyNWQALWHHEJYJJZ-UHFFFAOYSA-N
XLogP2.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylphenyl)methyl]-3-pentylurea
CID 3834489
1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea
CID 139845203
1-[(4-hydroxyphenyl)methyl]-3-pentadecylurea
CID 19597068
1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea
CID 139845221
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-pentylurea
CID 78885818
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38948989
1-butyl-3-[[4-(1-hydroxyethyl)phenyl]methyl]urea
CID 51102905
1-N-butyl-4-N-[(4-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109145063
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]urea
CID 38949085
1-[2-(4-ethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 3856338
1-[(4-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 46555601

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-pentylurea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-pentylurea (CID 38154712) is 1-[(4-fluorophenyl)methyl]-3-pentylurea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-pentylurea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-pentylurea is CCCCCNC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-pentylurea?
The InChIKey is NWQALWHHEJYJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O/c1-2-3-4-9-15-13(17)16-10-11-5-7-12(14)8-6-11/h5-8H,2-4,9-10H2,1H3,(H2,15,16,17).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-pentylurea?
1-[(4-fluorophenyl)methyl]-3-pentylurea has a molecular weight of 238.31 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-pentylurea is sourced from PubChem (CID 38154712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).