3-bromo-N-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]benzamide

C17H23BrN4O2 — CID 120996845

IUPAC3-bromo-N-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]benzamide
SMILESO=C(NCC(=O)N1CCC(N2CCNCC2)C1)c1cccc(Br)c1
InChIInChI=1S/C17H23BrN4O2/c18-14-3-1-2-13(10-14)17(24)20-11-16(23)22-7-4-15(12-22)21-8-5-19-6-9-21/h1-3,10,15,19H,4-9,11-12H2,(H,20,24)
InChIKeyITMVGBDRPHMPBZ-UHFFFAOYSA-N
MW395.30 g/mol
LogP0.69
Rot. Bonds4

About 3-bromo-N-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]benzamide

3-bromo-N-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]benzamide (PubChem CID 120996845) has the molecular formula C17H23BrN4O2 and a molecular weight of 395.30 g/mol. Its IUPAC name is 3-bromo-N-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]benzamide
PubChem CID120996845
Molecular FormulaC17H23BrN4O2
Molecular Weight395.30 g/mol
Exact Mass394.10
IUPAC Name3-bromo-N-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]benzamide
SMILESO=C(NCC(=O)N1CCC(N2CCNCC2)C1)c1cccc(Br)c1
InChIInChI=1S/C17H23BrN4O2/c18-14-3-1-2-13(10-14)17(24)20-11-16(23)22-7-4-15(12-22)21-8-5-19-6-9-21/h1-3,10,15,19H,4-9,11-12H2,(H,20,24)
InChIKeyITMVGBDRPHMPBZ-UHFFFAOYSA-N
XLogP0.69
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 115966188
3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-propylbenzamide
CID 120996709
3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide
CID 106671871
N-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]naphthalene-2-carboxamide
CID 120994616
3-bromo-N-[2-[2-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]benzamide
CID 81198209
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-bromobenzamide
CID 51161836
3-bromo-N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]benzamide;hydrochloride
CID 119645286
N-[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]benzamide
CID 69029208
3-bromo-N-(piperazin-1-ylmethyl)benzamide
CID 82163232
N-methyl-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzamide;hydrochloride
CID 120995500
3-chloro-4-hydroxy-N-[2-oxo-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]benzamide
CID 143675119
3-bromo-N-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]benzamide;hydrochloride
CID 120572721

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]benzamide (CID 120996845) is 3-bromo-N-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]benzamide is O=C(NCC(=O)N1CCC(N2CCNCC2)C1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]benzamide?
The InChIKey is ITMVGBDRPHMPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O2/c18-14-3-1-2-13(10-14)17(24)20-11-16(23)22-7-4-15(12-22)21-8-5-19-6-9-21/h1-3,10,15,19H,4-9,11-12H2,(H,20,24).
What are the key properties of 3-bromo-N-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]benzamide?
3-bromo-N-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]benzamide has a molecular weight of 395.30 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 120996845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).