1-[3-(2-ethylhexoxy)propyl]-3-(5-fluoro-2-methylphenyl)urea

C19H31FN2O2 — CID 4989837

IUPAC1-[3-(2-ethylhexoxy)propyl]-3-(5-fluoro-2-methylphenyl)urea
SMILESCCCCC(CC)COCCCNC(=O)Nc1cc(F)ccc1C
InChIInChI=1S/C19H31FN2O2/c1-4-6-8-16(5-2)14-24-12-7-11-21-19(23)22-18-13-17(20)10-9-15(18)3/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H2,21,22,23)
InChIKeyBQSJBFYTFUBNJQ-UHFFFAOYSA-N
MW338.47 g/mol
LogP4.88
Rot. Bonds11

About 1-[3-(2-ethylhexoxy)propyl]-3-(5-fluoro-2-methylphenyl)urea

1-[3-(2-ethylhexoxy)propyl]-3-(5-fluoro-2-methylphenyl)urea (PubChem CID 4989837) has the molecular formula C19H31FN2O2 and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-[3-(2-ethylhexoxy)propyl]-3-(5-fluoro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-(2-ethylhexoxy)propyl]-3-(5-fluoro-2-methylphenyl)urea
PubChem CID4989837
Molecular FormulaC19H31FN2O2
Molecular Weight338.47 g/mol
Exact Mass338.24
IUPAC Name1-[3-(2-ethylhexoxy)propyl]-3-(5-fluoro-2-methylphenyl)urea
SMILESCCCCC(CC)COCCCNC(=O)Nc1cc(F)ccc1C
InChIInChI=1S/C19H31FN2O2/c1-4-6-8-16(5-2)14-24-12-7-11-21-19(23)22-18-13-17(20)10-9-15(18)3/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H2,21,22,23)
InChIKeyBQSJBFYTFUBNJQ-UHFFFAOYSA-N
XLogP4.88
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 54.88
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethylhexoxy)propyl]-3-(5-fluoro-2-methylphenyl)urea?
The IUPAC name of 1-[3-(2-ethylhexoxy)propyl]-3-(5-fluoro-2-methylphenyl)urea (CID 4989837) is 1-[3-(2-ethylhexoxy)propyl]-3-(5-fluoro-2-methylphenyl)urea.
What is the SMILES notation for 1-[3-(2-ethylhexoxy)propyl]-3-(5-fluoro-2-methylphenyl)urea?
The canonical SMILES for 1-[3-(2-ethylhexoxy)propyl]-3-(5-fluoro-2-methylphenyl)urea is CCCCC(CC)COCCCNC(=O)Nc1cc(F)ccc1C.
What is the InChIKey of 1-[3-(2-ethylhexoxy)propyl]-3-(5-fluoro-2-methylphenyl)urea?
The InChIKey is BQSJBFYTFUBNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN2O2/c1-4-6-8-16(5-2)14-24-12-7-11-21-19(23)22-18-13-17(20)10-9-15(18)3/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[3-(2-ethylhexoxy)propyl]-3-(5-fluoro-2-methylphenyl)urea?
1-[3-(2-ethylhexoxy)propyl]-3-(5-fluoro-2-methylphenyl)urea has a molecular weight of 338.47 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethylhexoxy)propyl]-3-(5-fluoro-2-methylphenyl)urea is sourced from PubChem (CID 4989837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).