1-(2-chloro-6-fluorophenyl)-3-[3-(diethylamino)propyl]urea

C14H21ClFN3O — CID 108896533

IUPAC1-(2-chloro-6-fluorophenyl)-3-[3-(diethylamino)propyl]urea
SMILESCCN(CC)CCCNC(=O)Nc1c(F)cccc1Cl
InChIInChI=1S/C14H21ClFN3O/c1-3-19(4-2)10-6-9-17-14(20)18-13-11(15)7-5-8-12(13)16/h5,7-8H,3-4,6,9-10H2,1-2H3,(H2,17,18,20)
InChIKeyQNCSTHZWIQTKQM-UHFFFAOYSA-N
MW301.79 g/mol
LogP3.33
Rot. Bonds7

About 1-(2-chloro-6-fluorophenyl)-3-[3-(diethylamino)propyl]urea

1-(2-chloro-6-fluorophenyl)-3-[3-(diethylamino)propyl]urea (PubChem CID 108896533) has the molecular formula C14H21ClFN3O and a molecular weight of 301.79 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-3-[3-(diethylamino)propyl]urea.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-3-[3-(diethylamino)propyl]urea
PubChem CID108896533
Molecular FormulaC14H21ClFN3O
Molecular Weight301.79 g/mol
Exact Mass301.14
IUPAC Name1-(2-chloro-6-fluorophenyl)-3-[3-(diethylamino)propyl]urea
SMILESCCN(CC)CCCNC(=O)Nc1c(F)cccc1Cl
InChIInChI=1S/C14H21ClFN3O/c1-3-19(4-2)10-6-9-17-14(20)18-13-11(15)7-5-8-12(13)16/h5,7-8H,3-4,6,9-10H2,1-2H3,(H2,17,18,20)
InChIKeyQNCSTHZWIQTKQM-UHFFFAOYSA-N
XLogP3.33
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-6-methylphenyl)-3-[3-(diethylamino)propyl]urea;hydrochloride
CID 21153854
N-[3-(diethylamino)propyl]-2-fluoro-6-hydroxybenzamide
CID 104916525
1-(3-chlorophenyl)-3-[4-(diethylamino)butyl]urea
CID 110446856
1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride
CID 3060919
1-(2-chloro-6-fluorophenyl)-3-methylurea
CID 21161279
1-(2,6-difluorophenyl)-3-propylurea
CID 21161249
1-[3-(diethylamino)propyl]-3-(4-methylphenyl)urea
CID 4604027
1-[3-(diethylamino)propyl]-3-thiophen-2-ylurea
CID 108889188
1-[(E)-2-(2-chlorophenyl)ethenyl]-3-[3-(diethylamino)propyl]urea
CID 108904741
2,5-dichloro-N-[3-(diethylamino)propyl]benzamide
CID 2165306
1-(2,6-dichlorophenyl)-3-[2-(2-fluorophenyl)ethyl]urea
CID 108900131
2-chloro-6-[2-(diethylamino)ethylcarbamoylamino]benzoic acid
CID 63723802

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-3-[3-(diethylamino)propyl]urea?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-3-[3-(diethylamino)propyl]urea (CID 108896533) is 1-(2-chloro-6-fluorophenyl)-3-[3-(diethylamino)propyl]urea.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-3-[3-(diethylamino)propyl]urea?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-3-[3-(diethylamino)propyl]urea is CCN(CC)CCCNC(=O)Nc1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-3-[3-(diethylamino)propyl]urea?
The InChIKey is QNCSTHZWIQTKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN3O/c1-3-19(4-2)10-6-9-17-14(20)18-13-11(15)7-5-8-12(13)16/h5,7-8H,3-4,6,9-10H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-(2-chloro-6-fluorophenyl)-3-[3-(diethylamino)propyl]urea?
1-(2-chloro-6-fluorophenyl)-3-[3-(diethylamino)propyl]urea has a molecular weight of 301.79 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-3-[3-(diethylamino)propyl]urea is sourced from PubChem (CID 108896533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).