1-[(5-bromo-2-fluorophenyl)methyl]-3-(2-oxopiperidin-4-yl)-1-prop-2-enylurea

C16H19BrFN3O2 — CID 167820044

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-3-(2-oxopiperidin-4-yl)-1-prop-2-enylurea
SMILESC=CCN(Cc1cc(Br)ccc1F)C(=O)NC1CCNC(=O)C1
InChIInChI=1S/C16H19BrFN3O2/c1-2-7-21(10-11-8-12(17)3-4-14(11)18)16(23)20-13-5-6-19-15(22)9-13/h2-4,8,13H,1,5-7,9-10H2,(H,19,22)(H,20,23)
InChIKeyXZTSMYRHFKHDTF-UHFFFAOYSA-N
MW384.25 g/mol
LogP2.56
Rot. Bonds5

About 1-[(5-bromo-2-fluorophenyl)methyl]-3-(2-oxopiperidin-4-yl)-1-prop-2-enylurea

1-[(5-bromo-2-fluorophenyl)methyl]-3-(2-oxopiperidin-4-yl)-1-prop-2-enylurea (PubChem CID 167820044) has the molecular formula C16H19BrFN3O2 and a molecular weight of 384.25 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-3-(2-oxopiperidin-4-yl)-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-3-(2-oxopiperidin-4-yl)-1-prop-2-enylurea
PubChem CID167820044
Molecular FormulaC16H19BrFN3O2
Molecular Weight384.25 g/mol
Exact Mass383.06
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-3-(2-oxopiperidin-4-yl)-1-prop-2-enylurea
SMILESC=CCN(Cc1cc(Br)ccc1F)C(=O)NC1CCNC(=O)C1
InChIInChI=1S/C16H19BrFN3O2/c1-2-7-21(10-11-8-12(17)3-4-14(11)18)16(23)20-13-5-6-19-15(22)9-13/h2-4,8,13H,1,5-7,9-10H2,(H,19,22)(H,20,23)
InChIKeyXZTSMYRHFKHDTF-UHFFFAOYSA-N
XLogP2.56
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide
CID 120629500
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide
CID 119764011
N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enyl-2-thiomorpholin-3-ylacetamide
CID 119938340
N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide
CID 56552612
N-[(5-bromo-2-fluorophenyl)methyl]-2-(cyclopropylcarbamoylamino)-N-ethylacetamide
CID 51123201
2-[(5-bromo-2-fluorophenyl)methyl-prop-2-enylamino]propanoic acid
CID 119135107
1-[(5-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea
CID 47176805
2-(5-bromo-2-fluorophenyl)-1-cyclopropylethanone
CID 62622639
3-fluoro-N-(2-oxopiperidin-4-yl)benzamide
CID 112534527
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpiperidine-2-carboxamide;hydrochloride
CID 119312649
(E)-N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide
CID 60611760
N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide
CID 76879026

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(2-oxopiperidin-4-yl)-1-prop-2-enylurea?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(2-oxopiperidin-4-yl)-1-prop-2-enylurea (CID 167820044) is 1-[(5-bromo-2-fluorophenyl)methyl]-3-(2-oxopiperidin-4-yl)-1-prop-2-enylurea.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-3-(2-oxopiperidin-4-yl)-1-prop-2-enylurea?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-3-(2-oxopiperidin-4-yl)-1-prop-2-enylurea is C=CCN(Cc1cc(Br)ccc1F)C(=O)NC1CCNC(=O)C1.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(2-oxopiperidin-4-yl)-1-prop-2-enylurea?
The InChIKey is XZTSMYRHFKHDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN3O2/c1-2-7-21(10-11-8-12(17)3-4-14(11)18)16(23)20-13-5-6-19-15(22)9-13/h2-4,8,13H,1,5-7,9-10H2,(H,19,22)(H,20,23).
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(2-oxopiperidin-4-yl)-1-prop-2-enylurea?
1-[(5-bromo-2-fluorophenyl)methyl]-3-(2-oxopiperidin-4-yl)-1-prop-2-enylurea has a molecular weight of 384.25 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]-3-(2-oxopiperidin-4-yl)-1-prop-2-enylurea is sourced from PubChem (CID 167820044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).