4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C22H29BrN2O2 — CID 4861688

IUPAC4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=O)N3CCN(Cc4ccccc4)CC3)(C(Br)C1=O)C2(C)C
InChIInChI=1S/C22H29BrN2O2/c1-20(2)21(3)9-10-22(20,17(23)18(21)26)19(27)25-13-11-24(12-14-25)15-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3
InChIKeyOUGLLTXTLRKFCO-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.49
Rot. Bonds3

About 4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 4861688) has the molecular formula C22H29BrN2O2 and a molecular weight of 433.39 g/mol. Its IUPAC name is 4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID4861688
Molecular FormulaC22H29BrN2O2
Molecular Weight433.39 g/mol
Exact Mass432.14
IUPAC Name4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=O)N3CCN(Cc4ccccc4)CC3)(C(Br)C1=O)C2(C)C
InChIInChI=1S/C22H29BrN2O2/c1-20(2)21(3)9-10-22(20,17(23)18(21)26)19(27)25-13-11-24(12-14-25)15-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3
InChIKeyOUGLLTXTLRKFCO-UHFFFAOYSA-N
XLogP3.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

(1S,3R,4R)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 11863746
(4-benzylpiperazin-1-yl)-[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]methanone
CID 4861363
(4-benzylpiperazin-1-yl)-(3-methylpyrrolidin-3-yl)methanone;dihydrochloride
CID 119826732
(1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone
CID 119399365
[4-amino-1-(propan-2-ylamino)cyclohexyl]-(4-benzylpiperazin-1-yl)methanone
CID 70312560
(1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119399364
(4-benzylpiperazin-1-yl)-(4-propylpiperidin-4-yl)methanone
CID 113231360
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722
(1-benzyl-4-phenylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 59395182
(4-benzylpiperazin-1-yl)-(1-pyrrol-1-ylcyclohexyl)methanone
CID 46328243
1-(4-benzylpiperazine-1-carbonyl)-N-(3-methylbutyl)cyclopropane-1-carboxamide
CID 108978115

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 4861688) is 4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(C(=O)N3CCN(Cc4ccccc4)CC3)(C(Br)C1=O)C2(C)C.
What is the InChIKey of 4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is OUGLLTXTLRKFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O2/c1-20(2)21(3)9-10-22(20,17(23)18(21)26)19(27)25-13-11-24(12-14-25)15-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3.
What are the key properties of 4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 433.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 4861688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).