(6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-ethylpiperazin-1-yl)methanone

C16H27BrN2O — CID 3778469

IUPAC(6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)C23CCC(C)(C2Br)C3(C)C)CC1
InChIInChI=1S/C16H27BrN2O/c1-5-18-8-10-19(11-9-18)13(20)16-7-6-15(4,12(16)17)14(16,2)3/h12H,5-11H2,1-4H3
InChIKeyGBCYMXNKSSNLSB-UHFFFAOYSA-N
MW343.31 g/mol
LogP2.74
Rot. Bonds2

About (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-ethylpiperazin-1-yl)methanone

(6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-ethylpiperazin-1-yl)methanone (PubChem CID 3778469) has the molecular formula C16H27BrN2O and a molecular weight of 343.31 g/mol. Its IUPAC name is (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-ethylpiperazin-1-yl)methanone
PubChem CID3778469
Molecular FormulaC16H27BrN2O
Molecular Weight343.31 g/mol
Exact Mass342.13
IUPAC Name(6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)C23CCC(C)(C2Br)C3(C)C)CC1
InChIInChI=1S/C16H27BrN2O/c1-5-18-8-10-19(11-9-18)13(20)16-7-6-15(4,12(16)17)14(16,2)3/h12H,5-11H2,1-4H3
InChIKeyGBCYMXNKSSNLSB-UHFFFAOYSA-N
XLogP2.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-ethylpiperazin-1-yl)methanone (CID 3778469) is (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)C23CCC(C)(C2Br)C3(C)C)CC1.
What is the InChIKey of (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is GBCYMXNKSSNLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O/c1-5-18-8-10-19(11-9-18)13(20)16-7-6-15(4,12(16)17)14(16,2)3/h12H,5-11H2,1-4H3.
What are the key properties of (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-ethylpiperazin-1-yl)methanone?
(6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 343.31 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 3778469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).