1-(2,6-difluorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea

C18H28F2N2O2 — CID 3671941

IUPAC1-(2,6-difluorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea
SMILESCCCCC(CC)COCCCNC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C18H28F2N2O2/c1-3-5-8-14(4-2)13-24-12-7-11-21-18(23)22-17-15(19)9-6-10-16(17)20/h6,9-10,14H,3-5,7-8,11-13H2,1-2H3,(H2,21,22,23)
InChIKeyWGDPYMHILPOEFT-UHFFFAOYSA-N
MW342.43 g/mol
LogP4.71
Rot. Bonds11

About 1-(2,6-difluorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea

1-(2,6-difluorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea (PubChem CID 3671941) has the molecular formula C18H28F2N2O2 and a molecular weight of 342.43 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea
PubChem CID3671941
Molecular FormulaC18H28F2N2O2
Molecular Weight342.43 g/mol
Exact Mass342.21
IUPAC Name1-(2,6-difluorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea
SMILESCCCCC(CC)COCCCNC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C18H28F2N2O2/c1-3-5-8-14(4-2)13-24-12-7-11-21-18(23)22-17-15(19)9-6-10-16(17)20/h6,9-10,14H,3-5,7-8,11-13H2,1-2H3,(H2,21,22,23)
InChIKeyWGDPYMHILPOEFT-UHFFFAOYSA-N
XLogP4.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 54.71
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-(2,6-dichlorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea
CID 3676115
dimethyl 5-[3-(2-ethylhexoxy)propylcarbamoylamino]benzene-1,3-dicarboxylate
CID 5003240
1-(2,6-difluorophenyl)-3-propylurea
CID 21161249
1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea
CID 89220522
N'-(2,6-difluorophenyl)-N-(3-ethoxypropyl)oxamide
CID 47225872
2-N,6-N-bis[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide
CID 46200144
2-(1,3-dioxoisoindol-2-yl)-N-[3-(2-ethylhexoxy)propyl]benzamide
CID 3775546
1-(2-chlorophenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea
CID 3585678
2-[(2,6-difluorophenyl)carbamoylamino]hexanoic acid
CID 61194249
N-(2,6-difluorophenyl)-N'-[(2S)-1-methoxyhexan-2-yl]oxamide
CID 95773573
1-(4-chloro-2-methylphenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea
CID 3724637
2-N-[3-(2-methyldodecoxy)propyl]-6-N-[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide
CID 59523006

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea (CID 3671941) is 1-(2,6-difluorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea is CCCCC(CC)COCCCNC(=O)Nc1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea?
The InChIKey is WGDPYMHILPOEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N2O2/c1-3-5-8-14(4-2)13-24-12-7-11-21-18(23)22-17-15(19)9-6-10-16(17)20/h6,9-10,14H,3-5,7-8,11-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(2,6-difluorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea?
1-(2,6-difluorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea has a molecular weight of 342.43 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea is sourced from PubChem (CID 3671941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).