1-(5-fluoro-2-prop-2-ynoxyphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea

C18H17FN2O3 — CID 111475282

IUPAC1-(5-fluoro-2-prop-2-ynoxyphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
SMILESC#CCOc1ccc(F)cc1NC(=O)NCc1ccccc1CO
InChIInChI=1S/C18H17FN2O3/c1-2-9-24-17-8-7-15(19)10-16(17)21-18(23)20-11-13-5-3-4-6-14(13)12-22/h1,3-8,10,22H,9,11-12H2,(H2,20,21,23)
InChIKeySDPCZSCJNLSNJV-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.65
Rot. Bonds6

About 1-(5-fluoro-2-prop-2-ynoxyphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea

1-(5-fluoro-2-prop-2-ynoxyphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea (PubChem CID 111475282) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is 1-(5-fluoro-2-prop-2-ynoxyphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(5-fluoro-2-prop-2-ynoxyphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
PubChem CID111475282
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Name1-(5-fluoro-2-prop-2-ynoxyphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
SMILESC#CCOc1ccc(F)cc1NC(=O)NCc1ccccc1CO
InChIInChI=1S/C18H17FN2O3/c1-2-9-24-17-8-7-15(19)10-16(17)21-18(23)20-11-13-5-3-4-6-14(13)12-22/h1,3-8,10,22H,9,11-12H2,(H2,20,21,23)
InChIKeySDPCZSCJNLSNJV-UHFFFAOYSA-N
XLogP2.65
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111573295
1-benzyl-3-(5-fluoro-2-methoxyphenyl)urea
CID 110774465
1-[[2-(hydroxymethyl)phenyl]methyl]-3-(2-propoxyphenyl)urea
CID 110911298
1-(2,4-difluorophenyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]urea
CID 111457941
2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 107632860
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
CID 111475245
1-[1-(2,4-difluorophenyl)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924294
1-[(5-fluoro-2-methylphenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 3594769
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea
CID 111475239
1-(2,5-dimethylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 52768914
1-[2-(3,5-difluorophenyl)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924408
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111475241

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-prop-2-ynoxyphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-(5-fluoro-2-prop-2-ynoxyphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea (CID 111475282) is 1-(5-fluoro-2-prop-2-ynoxyphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(5-fluoro-2-prop-2-ynoxyphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(5-fluoro-2-prop-2-ynoxyphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea is C#CCOc1ccc(F)cc1NC(=O)NCc1ccccc1CO.
What is the InChIKey of 1-(5-fluoro-2-prop-2-ynoxyphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
The InChIKey is SDPCZSCJNLSNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3/c1-2-9-24-17-8-7-15(19)10-16(17)21-18(23)20-11-13-5-3-4-6-14(13)12-22/h1,3-8,10,22H,9,11-12H2,(H2,20,21,23).
What are the key properties of 1-(5-fluoro-2-prop-2-ynoxyphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
1-(5-fluoro-2-prop-2-ynoxyphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea has a molecular weight of 328.34 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-prop-2-ynoxyphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 111475282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).