[4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone

C17H23BrN2O — CID 102851595

IUPAC[4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(CBr)cc1)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C17H23BrN2O/c18-13-14-5-7-15(8-6-14)17(21)20-11-9-19(10-12-20)16-3-1-2-4-16/h5-8,16H,1-4,9-13H2
InChIKeyNFDKZCPGIGIYPK-UHFFFAOYSA-N
MW351.29 g/mol
LogP3.28
Rot. Bonds3

About [4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone

[4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone (PubChem CID 102851595) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is [4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
PubChem CID102851595
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC Name[4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(CBr)cc1)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C17H23BrN2O/c18-13-14-5-7-15(8-6-14)17(21)20-11-9-19(10-12-20)16-3-1-2-4-16/h5-8,16H,1-4,9-13H2
InChIKeyNFDKZCPGIGIYPK-UHFFFAOYSA-N
XLogP3.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.28
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-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone
CID 131702217
(4-cycloheptylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 113074934
[4-(aminomethyl)phenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 60947643
(4-cyclopentylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 55584193
(4-cyclohexylpiperazin-1-yl)-(4-propoxyphenyl)methanone
CID 17249054
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
(4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride
CID 162320465
4-(4-cyclopentylpiperazine-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 113073023
3-azaspiro[5.5]undecan-3-yl-[4-(bromomethyl)phenyl]methanone
CID 102851630
1-[[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione
CID 53135457
methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate
CID 102850825
(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone?
The IUPAC name of [4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone (CID 102851595) is [4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone is O=C(c1ccc(CBr)cc1)N1CCN(C2CCCC2)CC1.
What is the InChIKey of [4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone?
The InChIKey is NFDKZCPGIGIYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O/c18-13-14-5-7-15(8-6-14)17(21)20-11-9-19(10-12-20)16-3-1-2-4-16/h5-8,16H,1-4,9-13H2.
What are the key properties of [4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone?
[4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone has a molecular weight of 351.29 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone is sourced from PubChem (CID 102851595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).