1-(2-bicyclo[2.2.1]heptanyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one

C16H28N2O — CID 115414604

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one
SMILESCN1CCN(C)C(CC(=O)CC2CC3CCC2C3)C1
InChIInChI=1S/C16H28N2O/c1-17-5-6-18(2)15(11-17)10-16(19)9-14-8-12-3-4-13(14)7-12/h12-15H,3-11H2,1-2H3
InChIKeyXBSPJMMXRQUBCM-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.02
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]heptanyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one

1-(2-bicyclo[2.2.1]heptanyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one (PubChem CID 115414604) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one
PubChem CID115414604
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one
SMILESCN1CCN(C)C(CC(=O)CC2CC3CCC2C3)C1
InChIInChI=1S/C16H28N2O/c1-17-5-6-18(2)15(11-17)10-16(19)9-14-8-12-3-4-13(14)7-12/h12-15H,3-11H2,1-2H3
InChIKeyXBSPJMMXRQUBCM-UHFFFAOYSA-N
XLogP2.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone
CID 79658810
1-[(3R)-3-aminopiperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 102978450
2-(2-bicyclo[2.2.1]heptanylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone
CID 63681966
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975
2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 54579772
1-(4-acetylpiperazin-1-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 78783667
1-cyclohexyl-2-(1,4-dimethylpiperazin-2-yl)ethanone
CID 115414611
1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-one
CID 114964939
ethyl 2-(1,4-dimethylpiperazin-2-yl)acetate;dihydrochloride
CID 90485290
1-(4-amino-3-methylpiperidin-1-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 79867611
4-amino-1-(2-bicyclo[2.2.1]heptanyl)heptan-2-one
CID 116607768

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one (CID 115414604) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one is CN1CCN(C)C(CC(=O)CC2CC3CCC2C3)C1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one?
The InChIKey is XBSPJMMXRQUBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-17-5-6-18(2)15(11-17)10-16(19)9-14-8-12-3-4-13(14)7-12/h12-15H,3-11H2,1-2H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one?
1-(2-bicyclo[2.2.1]heptanyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one has a molecular weight of 264.41 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one is sourced from PubChem (CID 115414604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).