1-ethyl-3-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylurea

C14H17FN2O2 — CID 79162478

IUPAC1-ethyl-3-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylurea
SMILESCCN(C)C(=O)Nc1ccc(F)cc1C#CCCO
InChIInChI=1S/C14H17FN2O2/c1-3-17(2)14(19)16-13-8-7-12(15)10-11(13)6-4-5-9-18/h7-8,10,18H,3,5,9H2,1-2H3,(H,16,19)
InChIKeyHBZRJUDOWLHKAF-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.04
Rot. Bonds3

About 1-ethyl-3-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylurea

1-ethyl-3-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylurea (PubChem CID 79162478) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is 1-ethyl-3-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-ethyl-3-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylurea
PubChem CID79162478
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name1-ethyl-3-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylurea
SMILESCCN(C)C(=O)Nc1ccc(F)cc1C#CCCO
InChIInChI=1S/C14H17FN2O2/c1-3-17(2)14(19)16-13-8-7-12(15)10-11(13)6-4-5-9-18/h7-8,10,18H,3,5,9H2,1-2H3,(H,16,19)
InChIKeyHBZRJUDOWLHKAF-UHFFFAOYSA-N
XLogP2.04
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]propane-2-sulfonamide
CID 60864580
N-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63699667
N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide
CID 115348470
methyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate
CID 60814781
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 60804187
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-propylbenzamide
CID 60816255
1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea
CID 54922681
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide
CID 60814903
N-cyclopropyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 60820831
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428502
tert-butyl N-(4-fluoro-2-hex-1-ynylphenyl)carbamate
CID 166437697
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 61455637

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylurea?
The IUPAC name of 1-ethyl-3-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylurea (CID 79162478) is 1-ethyl-3-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylurea.
What is the SMILES notation for 1-ethyl-3-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylurea?
The canonical SMILES for 1-ethyl-3-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylurea is CCN(C)C(=O)Nc1ccc(F)cc1C#CCCO.
What is the InChIKey of 1-ethyl-3-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylurea?
The InChIKey is HBZRJUDOWLHKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-3-17(2)14(19)16-13-8-7-12(15)10-11(13)6-4-5-9-18/h7-8,10,18H,3,5,9H2,1-2H3,(H,16,19).
What are the key properties of 1-ethyl-3-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylurea?
1-ethyl-3-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylurea has a molecular weight of 264.30 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylurea is sourced from PubChem (CID 79162478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).