2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

C18H23BrFN3O3 — CID 78817426

IUPAC2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCN(C(=O)/C=C/c2cc(Br)ccc2F)CC1
InChIInChI=1S/C18H23BrFN3O3/c1-26-11-6-21-17(24)13-22-7-9-23(10-8-22)18(25)5-2-14-12-15(19)3-4-16(14)20/h2-5,12H,6-11,13H2,1H3,(H,21,24)/b5-2+
InChIKeyBUZPFRUKDMTMRO-GORDUTHDSA-N
MW428.30 g/mol
LogP1.51
Rot. Bonds7

About 2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 78817426) has the molecular formula C18H23BrFN3O3 and a molecular weight of 428.30 g/mol. Its IUPAC name is 2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID78817426
Molecular FormulaC18H23BrFN3O3
Molecular Weight428.30 g/mol
Exact Mass427.09
IUPAC Name2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCN(C(=O)/C=C/c2cc(Br)ccc2F)CC1
InChIInChI=1S/C18H23BrFN3O3/c1-26-11-6-21-17(24)13-22-7-9-23(10-8-22)18(25)5-2-14-12-15(19)3-4-16(14)20/h2-5,12H,6-11,13H2,1H3,(H,21,24)/b5-2+
InChIKeyBUZPFRUKDMTMRO-GORDUTHDSA-N
XLogP1.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 55440994
2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78817436
2-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 51239949
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
N-(2-methoxyethyl)-2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 8541640
2-[4-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111977490
3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126790019
2-[4-[2-(4-bromophenyl)-2-methylpropanoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78884059
2-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 86929499
N-(2-bromo-4-fluorophenyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazine-1-carboxamide
CID 78894352
2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 8945171
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 9167688

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (CID 78817426) is 2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1CCN(C(=O)/C=C/c2cc(Br)ccc2F)CC1.
What is the InChIKey of 2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is BUZPFRUKDMTMRO-GORDUTHDSA-N. The full InChI is InChI=1S/C18H23BrFN3O3/c1-26-11-6-21-17(24)13-22-7-9-23(10-8-22)18(25)5-2-14-12-15(19)3-4-16(14)20/h2-5,12H,6-11,13H2,1H3,(H,21,24)/b5-2+.
What are the key properties of 2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 428.30 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 78817426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).