2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide

C16H21BrFN3O2 — CID 51118033

IUPAC2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide
SMILESCCN1CCN(C(=O)CCNC(=O)c2cc(F)ccc2Br)CC1
InChIInChI=1S/C16H21BrFN3O2/c1-2-20-7-9-21(10-8-20)15(22)5-6-19-16(23)13-11-12(18)3-4-14(13)17/h3-4,11H,2,5-10H2,1H3,(H,19,23)
InChIKeyKRISFEWXWOYOLY-UHFFFAOYSA-N
MW386.27 g/mol
LogP1.87
Rot. Bonds5

About 2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide

2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide (PubChem CID 51118033) has the molecular formula C16H21BrFN3O2 and a molecular weight of 386.27 g/mol. Its IUPAC name is 2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide
PubChem CID51118033
Molecular FormulaC16H21BrFN3O2
Molecular Weight386.27 g/mol
Exact Mass385.08
IUPAC Name2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide
SMILESCCN1CCN(C(=O)CCNC(=O)c2cc(F)ccc2Br)CC1
InChIInChI=1S/C16H21BrFN3O2/c1-2-20-7-9-21(10-8-20)15(22)5-6-19-16(23)13-11-12(18)3-4-14(13)17/h3-4,11H,2,5-10H2,1H3,(H,19,23)
InChIKeyKRISFEWXWOYOLY-UHFFFAOYSA-N
XLogP1.87
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide
CID 55905038
N-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide
CID 51118035
2-bromo-5-fluoro-N-[3-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]benzamide
CID 55792700
2-bromo-5-fluoro-N-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]benzamide
CID 119562171
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
CID 119375106
4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55828074
N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-7-fluoro-2-oxo-1H-quinoline-3-carboxamide
CID 110626280
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
CID 120807548
4-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 7964467
N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-(4-fluorophenyl)-5-oxopentanamide
CID 110306291
5-fluoro-2-hydroxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 115673246
2-bromo-5-fluoro-N-[3-(2-hydroxyethylamino)-3-oxopropyl]benzamide
CID 78889647

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide?
The IUPAC name of 2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide (CID 51118033) is 2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide is CCN1CCN(C(=O)CCNC(=O)c2cc(F)ccc2Br)CC1.
What is the InChIKey of 2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide?
The InChIKey is KRISFEWXWOYOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3O2/c1-2-20-7-9-21(10-8-20)15(22)5-6-19-16(23)13-11-12(18)3-4-14(13)17/h3-4,11H,2,5-10H2,1H3,(H,19,23).
What are the key properties of 2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide?
2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide has a molecular weight of 386.27 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide is sourced from PubChem (CID 51118033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).