3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea

C17H21FN4O2 — CID 111424246

IUPAC3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)NCc1ccc(-n2ccnc2C)c(F)c1
InChIInChI=1S/C17H21FN4O2/c1-3-7-21(9-10-23)17(24)20-12-14-4-5-16(15(18)11-14)22-8-6-19-13(22)2/h3-6,8,11,23H,1,7,9-10,12H2,2H3,(H,20,24)
InChIKeyOGJMQRJNJDDMNM-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.01
Rot. Bonds7

About 3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea

3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea (PubChem CID 111424246) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea.

Molecular Properties

Compound Name3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
PubChem CID111424246
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)NCc1ccc(-n2ccnc2C)c(F)c1
InChIInChI=1S/C17H21FN4O2/c1-3-7-21(9-10-23)17(24)20-12-14-4-5-16(15(18)11-14)22-8-6-19-13(22)2/h3-6,8,11,23H,1,7,9-10,12H2,2H3,(H,20,24)
InChIKeyOGJMQRJNJDDMNM-UHFFFAOYSA-N
XLogP2.01
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

{1-[4-((3R,5S)-3,5-Dimethyl-piperazin-1-ylmethyl)-phenyl]-1H-imidazol-2-yl}-[4-(3-fluoro-phenylamino)-piperidin-1-yl]-methanone
CID 16041292
N-(4-ethylphenyl)-3-(2-methylimidazol-1-yl)propanamide
CID 9551196
1-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
CID 71740493
(5E)-5-[(3-imidazol-1-ylpropylamino)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3816397
1,5-dihydro-4-(4-(1H-imidazol-1-yl)phenyl)-3-methyl-2H-pyrrol-2-one
CID 195152
3-Ethyl-1,5-dihydro-4-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-2H-pyrrol-2-one
CID 10423103
1-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46881716
US10301269, Number 36
CID 92135989
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CID 118525451
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Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The IUPAC name of 3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea (CID 111424246) is 3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea.
What is the SMILES notation for 3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The canonical SMILES for 3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea is C=CCN(CCO)C(=O)NCc1ccc(-n2ccnc2C)c(F)c1.
What is the InChIKey of 3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The InChIKey is OGJMQRJNJDDMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-3-7-21(9-10-23)17(24)20-12-14-4-5-16(15(18)11-14)22-8-6-19-13(22)2/h3-6,8,11,23H,1,7,9-10,12H2,2H3,(H,20,24).
What are the key properties of 3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea has a molecular weight of 332.38 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea is sourced from PubChem (CID 111424246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).