N-(2-bromo-4-fluorophenyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazine-1-carboxamide

C16H22BrFN4O3 — CID 78894352

IUPACN-(2-bromo-4-fluorophenyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazine-1-carboxamide
SMILESCOCCNC(=O)CN1CCN(C(=O)Nc2ccc(F)cc2Br)CC1
InChIInChI=1S/C16H22BrFN4O3/c1-25-9-4-19-15(23)11-21-5-7-22(8-6-21)16(24)20-14-3-2-12(18)10-13(14)17/h2-3,10H,4-9,11H2,1H3,(H,19,23)(H,20,24)
InChIKeyDFJHTTRDBOYOSC-UHFFFAOYSA-N
MW417.28 g/mol
LogP1.50
Rot. Bonds6

About N-(2-bromo-4-fluorophenyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazine-1-carboxamide

N-(2-bromo-4-fluorophenyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazine-1-carboxamide (PubChem CID 78894352) has the molecular formula C16H22BrFN4O3 and a molecular weight of 417.28 g/mol. Its IUPAC name is N-(2-bromo-4-fluorophenyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-fluorophenyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazine-1-carboxamide
PubChem CID78894352
Molecular FormulaC16H22BrFN4O3
Molecular Weight417.28 g/mol
Exact Mass416.09
IUPAC NameN-(2-bromo-4-fluorophenyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazine-1-carboxamide
SMILESCOCCNC(=O)CN1CCN(C(=O)Nc2ccc(F)cc2Br)CC1
InChIInChI=1S/C16H22BrFN4O3/c1-25-9-4-19-15(23)11-21-5-7-22(8-6-21)16(24)20-14-3-2-12(18)10-13(14)17/h2-3,10H,4-9,11H2,1H3,(H,19,23)(H,20,24)
InChIKeyDFJHTTRDBOYOSC-UHFFFAOYSA-N
XLogP1.50
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-difluorophenyl)-4-[2-(3-methoxypropanoylamino)ethyl]piperidine-1-carboxamide
CID 91913300
2-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 51239949
2-[4-(2-cyano-4-fluorophenyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 71871275
2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78817426
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 36851040
N-(4-fluorophenyl)-4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxamide
CID 17446865
2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61182202
2-[4-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111977490
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-methylphenyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetamide
CID 36875427
2,4-difluoro-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 55428497

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-fluorophenyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-bromo-4-fluorophenyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazine-1-carboxamide (CID 78894352) is N-(2-bromo-4-fluorophenyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-bromo-4-fluorophenyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-bromo-4-fluorophenyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazine-1-carboxamide is COCCNC(=O)CN1CCN(C(=O)Nc2ccc(F)cc2Br)CC1.
What is the InChIKey of N-(2-bromo-4-fluorophenyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazine-1-carboxamide?
The InChIKey is DFJHTTRDBOYOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN4O3/c1-25-9-4-19-15(23)11-21-5-7-22(8-6-21)16(24)20-14-3-2-12(18)10-13(14)17/h2-3,10H,4-9,11H2,1H3,(H,19,23)(H,20,24).
What are the key properties of N-(2-bromo-4-fluorophenyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazine-1-carboxamide?
N-(2-bromo-4-fluorophenyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazine-1-carboxamide has a molecular weight of 417.28 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-fluorophenyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazine-1-carboxamide is sourced from PubChem (CID 78894352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).