[4-(2-bromoethyl)piperazin-1-yl]-(1-methylcyclopentyl)methanone

C13H23BrN2O — CID 80660920

IUPAC[4-(2-bromoethyl)piperazin-1-yl]-(1-methylcyclopentyl)methanone
SMILESCC1(C(=O)N2CCN(CCBr)CC2)CCCC1
InChIInChI=1S/C13H23BrN2O/c1-13(4-2-3-5-13)12(17)16-10-8-15(7-6-14)9-11-16/h2-11H2,1H3
InChIKeyJFLFWHBCOHWSPT-UHFFFAOYSA-N
MW303.24 g/mol
LogP2.11
Rot. Bonds3

About [4-(2-bromoethyl)piperazin-1-yl]-(1-methylcyclopentyl)methanone

[4-(2-bromoethyl)piperazin-1-yl]-(1-methylcyclopentyl)methanone (PubChem CID 80660920) has the molecular formula C13H23BrN2O and a molecular weight of 303.24 g/mol. Its IUPAC name is [4-(2-bromoethyl)piperazin-1-yl]-(1-methylcyclopentyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)piperazin-1-yl]-(1-methylcyclopentyl)methanone
PubChem CID80660920
Molecular FormulaC13H23BrN2O
Molecular Weight303.24 g/mol
Exact Mass302.10
IUPAC Name[4-(2-bromoethyl)piperazin-1-yl]-(1-methylcyclopentyl)methanone
SMILESCC1(C(=O)N2CCN(CCBr)CC2)CCCC1
InChIInChI=1S/C13H23BrN2O/c1-13(4-2-3-5-13)12(17)16-10-8-15(7-6-14)9-11-16/h2-11H2,1H3
InChIKeyJFLFWHBCOHWSPT-UHFFFAOYSA-N
XLogP2.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone
CID 106825954
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone
CID 106825958
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1-methylcyclohexyl)methanone
CID 71179671
(1,4-dimethylpiperidin-4-yl)-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone;formic acid
CID 154908641
(4-ethylpiperazin-1-yl)-(3-methylpyrrolidin-3-yl)methanone
CID 63138776
(1-methylcyclopentyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 134039040
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-methylcyclopentyl)methanone
CID 78917556
4-methyl-1-(1-methylcyclopentanecarbonyl)piperidine-4-carbothioamide
CID 107161141
tert-butyl 4-(1-methylcyclobutanecarbonyl)-1,4-diazepane-1-carboxylate
CID 58147649
tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 80666559
[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone
CID 124694222

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(1-methylcyclopentyl)methanone?
The IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(1-methylcyclopentyl)methanone (CID 80660920) is [4-(2-bromoethyl)piperazin-1-yl]-(1-methylcyclopentyl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)piperazin-1-yl]-(1-methylcyclopentyl)methanone?
The canonical SMILES for [4-(2-bromoethyl)piperazin-1-yl]-(1-methylcyclopentyl)methanone is CC1(C(=O)N2CCN(CCBr)CC2)CCCC1.
What is the InChIKey of [4-(2-bromoethyl)piperazin-1-yl]-(1-methylcyclopentyl)methanone?
The InChIKey is JFLFWHBCOHWSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O/c1-13(4-2-3-5-13)12(17)16-10-8-15(7-6-14)9-11-16/h2-11H2,1H3.
What are the key properties of [4-(2-bromoethyl)piperazin-1-yl]-(1-methylcyclopentyl)methanone?
[4-(2-bromoethyl)piperazin-1-yl]-(1-methylcyclopentyl)methanone has a molecular weight of 303.24 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)piperazin-1-yl]-(1-methylcyclopentyl)methanone is sourced from PubChem (CID 80660920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).