4-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]butan-1-one;dihydrochloride

C15H29Cl2N3O — CID 119894988

IUPAC4-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCl.Cl.NCCCC(=O)N1CCN(C2CC3CCC2C3)CC1
InChIInChI=1S/C15H27N3O.2ClH/c16-5-1-2-15(19)18-8-6-17(7-9-18)14-11-12-3-4-13(14)10-12;;/h12-14H,1-11,16H2;2*1H
InChIKeyVAXSPNIWPHFXDE-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.90
Rot. Bonds4

About 4-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]butan-1-one;dihydrochloride

4-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119894988) has the molecular formula C15H29Cl2N3O and a molecular weight of 338.32 g/mol. Its IUPAC name is 4-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID119894988
Molecular FormulaC15H29Cl2N3O
Molecular Weight338.32 g/mol
Exact Mass337.17
IUPAC Name4-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCl.Cl.NCCCC(=O)N1CCN(C2CC3CCC2C3)CC1
InChIInChI=1S/C15H27N3O.2ClH/c16-5-1-2-15(19)18-8-6-17(7-9-18)14-11-12-3-4-13(14)10-12;;/h12-14H,1-11,16H2;2*1H
InChIKeyVAXSPNIWPHFXDE-UHFFFAOYSA-N
XLogP1.90
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]butan-1-one;dihydrochloride with MolForge

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Related Compounds

1-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-methoxypropan-1-one
CID 129378387
4-amino-1-(4-cyclobutylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 119887218
(2R)-2-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119894956
(2S)-2-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119894958
4-(2-bicyclo[2.2.1]heptanyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 71979650
3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119954098
3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120504209
1-[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-phenoxyethanone
CID 11896902
N-(3-acetamidopropyl)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxamide
CID 129378400
4-(4-aminobutanoyl)piperazine-1-carboxylic acid
CID 122623364
4-amino-1-[4-(cyclopropylmethyl)piperazin-1-yl]butan-1-one
CID 60946858
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazine
CID 7325613

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 4-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]butan-1-one;dihydrochloride (CID 119894988) is 4-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 4-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 4-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]butan-1-one;dihydrochloride is Cl.Cl.NCCCC(=O)N1CCN(C2CC3CCC2C3)CC1.
What is the InChIKey of 4-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is VAXSPNIWPHFXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O.2ClH/c16-5-1-2-15(19)18-8-6-17(7-9-18)14-11-12-3-4-13(14)10-12;;/h12-14H,1-11,16H2;2*1H.
What are the key properties of 4-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]butan-1-one;dihydrochloride?
4-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 338.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119894988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).