1-(3-fluoro-2-methylphenyl)-3-[3-(1-prop-2-enoylpiperidin-4-yl)phenyl]urea

C22H24FN3O2 — CID 172888096

IUPAC1-(3-fluoro-2-methylphenyl)-3-[3-(1-prop-2-enoylpiperidin-4-yl)phenyl]urea
SMILESC=CC(=O)N1CCC(c2cccc(NC(=O)Nc3cccc(F)c3C)c2)CC1
InChIInChI=1S/C22H24FN3O2/c1-3-21(27)26-12-10-16(11-13-26)17-6-4-7-18(14-17)24-22(28)25-20-9-5-8-19(23)15(20)2/h3-9,14,16H,1,10-13H2,2H3,(H2,24,25,28)
InChIKeyAERJCNYLIFNGIM-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.67
Rot. Bonds4

About 1-(3-fluoro-2-methylphenyl)-3-[3-(1-prop-2-enoylpiperidin-4-yl)phenyl]urea

1-(3-fluoro-2-methylphenyl)-3-[3-(1-prop-2-enoylpiperidin-4-yl)phenyl]urea (PubChem CID 172888096) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 1-(3-fluoro-2-methylphenyl)-3-[3-(1-prop-2-enoylpiperidin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-fluoro-2-methylphenyl)-3-[3-(1-prop-2-enoylpiperidin-4-yl)phenyl]urea
PubChem CID172888096
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name1-(3-fluoro-2-methylphenyl)-3-[3-(1-prop-2-enoylpiperidin-4-yl)phenyl]urea
SMILESC=CC(=O)N1CCC(c2cccc(NC(=O)Nc3cccc(F)c3C)c2)CC1
InChIInChI=1S/C22H24FN3O2/c1-3-21(27)26-12-10-16(11-13-26)17-6-4-7-18(14-17)24-22(28)25-20-9-5-8-19(23)15(20)2/h3-9,14,16H,1,10-13H2,2H3,(H2,24,25,28)
InChIKeyAERJCNYLIFNGIM-UHFFFAOYSA-N
XLogP4.67
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluoro-2-methylphenyl)-1-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]urea
CID 172889531
2-fluoro-6-methoxy-N-[4-(1-prop-2-enoylpiperidin-4-yl)phenyl]benzamide
CID 172889479
1-(3-fluoro-2-methylphenyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
CID 91906819
1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 166414355
1-(4-chloro-3-methylphenyl)-3-(3-fluoro-2-methylphenyl)urea
CID 46860179
1-(2,6-difluorophenyl)-3-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]urea
CID 138511281
1-naphthalen-1-yl-3-(1-prop-2-enoylpiperidin-4-yl)urea
CID 166404367
3-cyclopropyl-N-[4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]benzamide
CID 172887237
1-(2,6-dimethylphenyl)-3-(3-fluoro-2-methylphenyl)urea
CID 46860101
tert-butyl 4-(3-acetamidophenyl)piperidine-1-carboxylate
CID 22049422
1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155243104
1-(3-fluoro-2-methylphenyl)-3-(2,4,6-trimethylphenyl)urea
CID 46860092

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-methylphenyl)-3-[3-(1-prop-2-enoylpiperidin-4-yl)phenyl]urea?
The IUPAC name of 1-(3-fluoro-2-methylphenyl)-3-[3-(1-prop-2-enoylpiperidin-4-yl)phenyl]urea (CID 172888096) is 1-(3-fluoro-2-methylphenyl)-3-[3-(1-prop-2-enoylpiperidin-4-yl)phenyl]urea.
What is the SMILES notation for 1-(3-fluoro-2-methylphenyl)-3-[3-(1-prop-2-enoylpiperidin-4-yl)phenyl]urea?
The canonical SMILES for 1-(3-fluoro-2-methylphenyl)-3-[3-(1-prop-2-enoylpiperidin-4-yl)phenyl]urea is C=CC(=O)N1CCC(c2cccc(NC(=O)Nc3cccc(F)c3C)c2)CC1.
What is the InChIKey of 1-(3-fluoro-2-methylphenyl)-3-[3-(1-prop-2-enoylpiperidin-4-yl)phenyl]urea?
The InChIKey is AERJCNYLIFNGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-3-21(27)26-12-10-16(11-13-26)17-6-4-7-18(14-17)24-22(28)25-20-9-5-8-19(23)15(20)2/h3-9,14,16H,1,10-13H2,2H3,(H2,24,25,28).
What are the key properties of 1-(3-fluoro-2-methylphenyl)-3-[3-(1-prop-2-enoylpiperidin-4-yl)phenyl]urea?
1-(3-fluoro-2-methylphenyl)-3-[3-(1-prop-2-enoylpiperidin-4-yl)phenyl]urea has a molecular weight of 381.45 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-methylphenyl)-3-[3-(1-prop-2-enoylpiperidin-4-yl)phenyl]urea is sourced from PubChem (CID 172888096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).