N-[(E)-2-(2-bromophenyl)ethenyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

C19H25BrN2O — CID 108905155

IUPACN-[(E)-2-(2-bromophenyl)ethenyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC1(C)CC2CC(C)(CN2C(=O)N/C=C/c2ccccc2Br)C1
InChIInChI=1S/C19H25BrN2O/c1-18(2)10-15-11-19(3,12-18)13-22(15)17(23)21-9-8-14-6-4-5-7-16(14)20/h4-9,15H,10-13H2,1-3H3,(H,21,23)/b9-8+
InChIKeyKWDRWTTXECECGO-CMDGGOBGSA-N
MW377.33 g/mol
LogP5.03
Rot. Bonds2

About N-[(E)-2-(2-bromophenyl)ethenyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

N-[(E)-2-(2-bromophenyl)ethenyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 108905155) has the molecular formula C19H25BrN2O and a molecular weight of 377.33 g/mol. Its IUPAC name is N-[(E)-2-(2-bromophenyl)ethenyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-2-(2-bromophenyl)ethenyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID108905155
Molecular FormulaC19H25BrN2O
Molecular Weight377.33 g/mol
Exact Mass376.12
IUPAC NameN-[(E)-2-(2-bromophenyl)ethenyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC1(C)CC2CC(C)(CN2C(=O)N/C=C/c2ccccc2Br)C1
InChIInChI=1S/C19H25BrN2O/c1-18(2)10-15-11-19(3,12-18)13-22(15)17(23)21-9-8-14-6-4-5-7-16(14)20/h4-9,15H,10-13H2,1-3H3,(H,21,23)/b9-8+
InChIKeyKWDRWTTXECECGO-CMDGGOBGSA-N
XLogP5.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.33
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(2-bromophenyl)ethenyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of N-[(E)-2-(2-bromophenyl)ethenyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide (CID 108905155) is N-[(E)-2-(2-bromophenyl)ethenyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for N-[(E)-2-(2-bromophenyl)ethenyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for N-[(E)-2-(2-bromophenyl)ethenyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide is CC1(C)CC2CC(C)(CN2C(=O)N/C=C/c2ccccc2Br)C1.
What is the InChIKey of N-[(E)-2-(2-bromophenyl)ethenyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is KWDRWTTXECECGO-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H25BrN2O/c1-18(2)10-15-11-19(3,12-18)13-22(15)17(23)21-9-8-14-6-4-5-7-16(14)20/h4-9,15H,10-13H2,1-3H3,(H,21,23)/b9-8+.
What are the key properties of N-[(E)-2-(2-bromophenyl)ethenyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
N-[(E)-2-(2-bromophenyl)ethenyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 377.33 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(2-bromophenyl)ethenyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 108905155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).