(4-benzylpiperazin-1-yl)-[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]methanone

C21H27Br3N2O — CID 4861363

IUPAC(4-benzylpiperazin-1-yl)-[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]methanone
SMILESCC1(C)C2(C(=O)N3CCN(Cc4ccccc4)CC3)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C21H27Br3N2O/c1-19(2)20(17(23)24)8-9-21(19,16(20)22)18(27)26-12-10-25(11-13-26)14-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3
InChIKeyTZEWKXGMMOKHOM-UHFFFAOYSA-N
MW563.17 g/mol
LogP5.02
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]methanone

(4-benzylpiperazin-1-yl)-[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]methanone (PubChem CID 4861363) has the molecular formula C21H27Br3N2O and a molecular weight of 563.17 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]methanone
PubChem CID4861363
Molecular FormulaC21H27Br3N2O
Molecular Weight563.17 g/mol
Exact Mass559.97
IUPAC Name(4-benzylpiperazin-1-yl)-[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]methanone
SMILESCC1(C)C2(C(=O)N3CCN(Cc4ccccc4)CC3)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C21H27Br3N2O/c1-19(2)20(17(23)24)8-9-21(19,16(20)22)18(27)26-12-10-25(11-13-26)14-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3
InChIKeyTZEWKXGMMOKHOM-UHFFFAOYSA-N
XLogP5.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.17
LogP ≤ 55.02
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-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 4861688
[(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-piperidin-1-ylmethanone
CID 98422807
N,N-dibenzyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4513009
(4-benzylpiperazin-1-yl)-(3-methylpyrrolidin-3-yl)methanone;dihydrochloride
CID 119826732
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
[4-amino-1-(propan-2-ylamino)cyclohexyl]-(4-benzylpiperazin-1-yl)methanone
CID 70312560
(4-benzylpiperazin-1-yl)-(4-propylpiperidin-4-yl)methanone
CID 113231360
(1-benzyl-4-methylpiperidin-4-yl)-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]methanone
CID 136530287
1-(4-benzylpiperazine-1-carbonyl)-N-(3-methylbutyl)cyclopropane-1-carboxamide
CID 108978115
(1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone
CID 119399365
(1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119399364
(1R,4R,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(3-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 98130303

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]methanone (CID 4861363) is (4-benzylpiperazin-1-yl)-[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]methanone is CC1(C)C2(C(=O)N3CCN(Cc4ccccc4)CC3)CCC1(C(Br)Br)C2Br.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]methanone?
The InChIKey is TZEWKXGMMOKHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Br3N2O/c1-19(2)20(17(23)24)8-9-21(19,16(20)22)18(27)26-12-10-25(11-13-26)14-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]methanone?
(4-benzylpiperazin-1-yl)-[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]methanone has a molecular weight of 563.17 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]methanone is sourced from PubChem (CID 4861363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).