1-butyl-3-(4-fluoro-2-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)urea

C16H21FN2O3 — CID 111475231

IUPAC1-butyl-3-(4-fluoro-2-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)urea
SMILESC#CCOc1cc(F)ccc1NC(=O)N(CCO)CCCC
InChIInChI=1S/C16H21FN2O3/c1-3-5-8-19(9-10-20)16(21)18-14-7-6-13(17)12-15(14)22-11-4-2/h2,6-7,12,20H,3,5,8-11H2,1H3,(H,18,21)
InChIKeyQIBBLISIFFUGCF-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.46
Rot. Bonds8

About 1-butyl-3-(4-fluoro-2-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)urea

1-butyl-3-(4-fluoro-2-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)urea (PubChem CID 111475231) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is 1-butyl-3-(4-fluoro-2-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-butyl-3-(4-fluoro-2-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)urea
PubChem CID111475231
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name1-butyl-3-(4-fluoro-2-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)urea
SMILESC#CCOc1cc(F)ccc1NC(=O)N(CCO)CCCC
InChIInChI=1S/C16H21FN2O3/c1-3-5-8-19(9-10-20)16(21)18-14-7-6-13(17)12-15(14)22-11-4-2/h2,6-7,12,20H,3,5,8-11H2,1H3,(H,18,21)
InChIKeyQIBBLISIFFUGCF-UHFFFAOYSA-N
XLogP2.46
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120402
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111475241
1-butyl-3-(5-fluoro-2-pyrazol-1-ylphenyl)-1-(2-hydroxyethyl)urea
CID 111107528
1-butyl-3-(2,3-difluorophenyl)-1-(2-hydroxyethyl)urea
CID 110908507
4-fluoro-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
CID 61425387
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111573295
3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120739
3-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 111453687
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
CID 111475245
3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120524
1-(3-aminopropyl)-3-(2,4-difluorophenyl)-1-propylurea
CID 43288499
N-[4-fluoro-2-(3-hydroxypropoxy)phenyl]acetamide
CID 174413387

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4-fluoro-2-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)urea?
The IUPAC name of 1-butyl-3-(4-fluoro-2-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)urea (CID 111475231) is 1-butyl-3-(4-fluoro-2-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-butyl-3-(4-fluoro-2-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)urea?
The canonical SMILES for 1-butyl-3-(4-fluoro-2-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)urea is C#CCOc1cc(F)ccc1NC(=O)N(CCO)CCCC.
What is the InChIKey of 1-butyl-3-(4-fluoro-2-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)urea?
The InChIKey is QIBBLISIFFUGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-3-5-8-19(9-10-20)16(21)18-14-7-6-13(17)12-15(14)22-11-4-2/h2,6-7,12,20H,3,5,8-11H2,1H3,(H,18,21).
What are the key properties of 1-butyl-3-(4-fluoro-2-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)urea?
1-butyl-3-(4-fluoro-2-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)urea has a molecular weight of 308.35 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-fluoro-2-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 111475231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).