1-[7-(4-tert-butylphenyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone

C19H28N2O — CID 176615864

IUPAC1-[7-(4-tert-butylphenyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
SMILESCC(=O)N1CC2CC(C1)CN(c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C19H28N2O/c1-14(22)20-10-15-9-16(11-20)13-21(12-15)18-7-5-17(6-8-18)19(2,3)4/h5-8,15-16H,9-13H2,1-4H3
InChIKeyDKGCHVTVXYRGDZ-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.29
Rot. Bonds1

About 1-[7-(4-tert-butylphenyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone

1-[7-(4-tert-butylphenyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone (PubChem CID 176615864) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-[7-(4-tert-butylphenyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone.

Molecular Properties

Compound Name1-[7-(4-tert-butylphenyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
PubChem CID176615864
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name1-[7-(4-tert-butylphenyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
SMILESCC(=O)N1CC2CC(C1)CN(c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C19H28N2O/c1-14(22)20-10-15-9-16(11-20)13-21(12-15)18-7-5-17(6-8-18)19(2,3)4/h5-8,15-16H,9-13H2,1-4H3
InChIKeyDKGCHVTVXYRGDZ-UHFFFAOYSA-N
XLogP3.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-tert-butylphenyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
The IUPAC name of 1-[7-(4-tert-butylphenyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone (CID 176615864) is 1-[7-(4-tert-butylphenyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone.
What is the SMILES notation for 1-[7-(4-tert-butylphenyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
The canonical SMILES for 1-[7-(4-tert-butylphenyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone is CC(=O)N1CC2CC(C1)CN(c1ccc(C(C)(C)C)cc1)C2.
What is the InChIKey of 1-[7-(4-tert-butylphenyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
The InChIKey is DKGCHVTVXYRGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O/c1-14(22)20-10-15-9-16(11-20)13-21(12-15)18-7-5-17(6-8-18)19(2,3)4/h5-8,15-16H,9-13H2,1-4H3.
What are the key properties of 1-[7-(4-tert-butylphenyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
1-[7-(4-tert-butylphenyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone has a molecular weight of 300.45 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-tert-butylphenyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone is sourced from PubChem (CID 176615864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).