1-(2,2-diethyl-4-hydroxybutyl)-3-(4-fluoro-2-methoxyphenyl)urea

C16H25FN2O3 — CID 111521074

IUPAC1-(2,2-diethyl-4-hydroxybutyl)-3-(4-fluoro-2-methoxyphenyl)urea
SMILESCCC(CC)(CCO)CNC(=O)Nc1ccc(F)cc1OC
InChIInChI=1S/C16H25FN2O3/c1-4-16(5-2,8-9-20)11-18-15(21)19-13-7-6-12(17)10-14(13)22-3/h6-7,10,20H,4-5,8-9,11H2,1-3H3,(H2,18,19,21)
InChIKeyRJTQUAUTGGYKFK-UHFFFAOYSA-N
MW312.38 g/mol
LogP3.14
Rot. Bonds8

About 1-(2,2-diethyl-4-hydroxybutyl)-3-(4-fluoro-2-methoxyphenyl)urea

1-(2,2-diethyl-4-hydroxybutyl)-3-(4-fluoro-2-methoxyphenyl)urea (PubChem CID 111521074) has the molecular formula C16H25FN2O3 and a molecular weight of 312.38 g/mol. Its IUPAC name is 1-(2,2-diethyl-4-hydroxybutyl)-3-(4-fluoro-2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(2,2-diethyl-4-hydroxybutyl)-3-(4-fluoro-2-methoxyphenyl)urea
PubChem CID111521074
Molecular FormulaC16H25FN2O3
Molecular Weight312.38 g/mol
Exact Mass312.18
IUPAC Name1-(2,2-diethyl-4-hydroxybutyl)-3-(4-fluoro-2-methoxyphenyl)urea
SMILESCCC(CC)(CCO)CNC(=O)Nc1ccc(F)cc1OC
InChIInChI=1S/C16H25FN2O3/c1-4-16(5-2,8-9-20)11-18-15(21)19-13-7-6-12(17)10-14(13)22-3/h6-7,10,20H,4-5,8-9,11H2,1-3H3,(H2,18,19,21)
InChIKeyRJTQUAUTGGYKFK-UHFFFAOYSA-N
XLogP3.14
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluoro-2-methoxyphenyl)-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120547
1-(2-ethoxyethyl)-3-(4-fluoro-2-methoxyphenyl)urea
CID 47248250
1-(4-fluoro-2-methoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111572987
1-(4-fluoro-2-methoxyphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111473635
1-(4-fluoro-2-methoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111453003
2-hydroxyethyl N-(4-fluoro-2-methoxyphenyl)carbamate
CID 79349865
1-(2-ethyl-2-hydroxybutyl)-3-(2-methoxy-4-methylphenyl)urea
CID 111103660
1-(2-ethoxy-4-fluorophenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754658
methyl 6-[(4-fluoro-2-methoxyphenyl)carbamoylamino]hexanoate
CID 78890634
2,2,2-trifluoro-N-(4-fluoro-2-methoxyphenyl)acetamide
CID 62492319
3-(4-fluoro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114898275
3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid
CID 62232302

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-(4-fluoro-2-methoxyphenyl)urea?
The IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-(4-fluoro-2-methoxyphenyl)urea (CID 111521074) is 1-(2,2-diethyl-4-hydroxybutyl)-3-(4-fluoro-2-methoxyphenyl)urea.
What is the SMILES notation for 1-(2,2-diethyl-4-hydroxybutyl)-3-(4-fluoro-2-methoxyphenyl)urea?
The canonical SMILES for 1-(2,2-diethyl-4-hydroxybutyl)-3-(4-fluoro-2-methoxyphenyl)urea is CCC(CC)(CCO)CNC(=O)Nc1ccc(F)cc1OC.
What is the InChIKey of 1-(2,2-diethyl-4-hydroxybutyl)-3-(4-fluoro-2-methoxyphenyl)urea?
The InChIKey is RJTQUAUTGGYKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O3/c1-4-16(5-2,8-9-20)11-18-15(21)19-13-7-6-12(17)10-14(13)22-3/h6-7,10,20H,4-5,8-9,11H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-(2,2-diethyl-4-hydroxybutyl)-3-(4-fluoro-2-methoxyphenyl)urea?
1-(2,2-diethyl-4-hydroxybutyl)-3-(4-fluoro-2-methoxyphenyl)urea has a molecular weight of 312.38 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethyl-4-hydroxybutyl)-3-(4-fluoro-2-methoxyphenyl)urea is sourced from PubChem (CID 111521074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).