2,2,3,3,4,4,4-heptadeuterio-1-[2-methyl-4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one;hydrochloride

C18H27ClN2O — CID 171370335

IUPAC2,2,3,3,4,4,4-heptadeuterio-1-[2-methyl-4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one;hydrochloride
SMILESCl.[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)N1CCN(CC=Cc2ccccc2)CC1C
InChIInChI=1S/C18H26N2O.ClH/c1-3-8-18(21)20-14-13-19(15-16(20)2)12-7-11-17-9-5-4-6-10-17;/h4-7,9-11,16H,3,8,12-15H2,1-2H3;1H/i1D3,3D2,8D2;
InChIKeyGPYVJSNBBPAWLD-YCWRBVNPSA-N
MW329.92 g/mol
LogP3.45
Rot. Bonds6

About 2,2,3,3,4,4,4-heptadeuterio-1-[2-methyl-4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one;hydrochloride

2,2,3,3,4,4,4-heptadeuterio-1-[2-methyl-4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one;hydrochloride (PubChem CID 171370335) has the molecular formula C18H27ClN2O and a molecular weight of 329.92 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptadeuterio-1-[2-methyl-4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptadeuterio-1-[2-methyl-4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one;hydrochloride
PubChem CID171370335
Molecular FormulaC18H27ClN2O
Molecular Weight329.92 g/mol
Exact Mass329.23
IUPAC Name2,2,3,3,4,4,4-heptadeuterio-1-[2-methyl-4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one;hydrochloride
SMILESCl.[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)N1CCN(CC=Cc2ccccc2)CC1C
InChIInChI=1S/C18H26N2O.ClH/c1-3-8-18(21)20-14-13-19(15-16(20)2)12-7-11-17-9-5-4-6-10-17;/h4-7,9-11,16H,3,8,12-15H2,1-2H3;1H/i1D3,3D2,8D2;
InChIKeyGPYVJSNBBPAWLD-YCWRBVNPSA-N
XLogP3.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.92
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2,3,3,4,4,4-heptadeuterio-1-[2-methyl-4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one;hydrochloride with MolForge

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108984484
1-(3-phenylprop-2-enyl)pyrrolidine-3-carboxylic acid
CID 76985412
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 43397283
1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione
CID 108942741
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
(3R)-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-ol
CID 129368573
2-methyl-4-(3-phenylprop-2-enyl)morpholine
CID 165349535
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
(E)-1,1,1-trifluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]but-3-en-2-one
CID 2426092
3-chloro-6-[2-methyl-4-(3-phenylprop-2-enyl)piperazin-1-yl]pyridazine
CID 159243301
3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoic acid
CID 67280873
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptadeuterio-1-[2-methyl-4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 2,2,3,3,4,4,4-heptadeuterio-1-[2-methyl-4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one;hydrochloride (CID 171370335) is 2,2,3,3,4,4,4-heptadeuterio-1-[2-methyl-4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 2,2,3,3,4,4,4-heptadeuterio-1-[2-methyl-4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 2,2,3,3,4,4,4-heptadeuterio-1-[2-methyl-4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one;hydrochloride is Cl.[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)N1CCN(CC=Cc2ccccc2)CC1C.
What is the InChIKey of 2,2,3,3,4,4,4-heptadeuterio-1-[2-methyl-4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one;hydrochloride?
The InChIKey is GPYVJSNBBPAWLD-YCWRBVNPSA-N. The full InChI is InChI=1S/C18H26N2O.ClH/c1-3-8-18(21)20-14-13-19(15-16(20)2)12-7-11-17-9-5-4-6-10-17;/h4-7,9-11,16H,3,8,12-15H2,1-2H3;1H/i1D3,3D2,8D2;.
What are the key properties of 2,2,3,3,4,4,4-heptadeuterio-1-[2-methyl-4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one;hydrochloride?
2,2,3,3,4,4,4-heptadeuterio-1-[2-methyl-4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one;hydrochloride has a molecular weight of 329.92 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptadeuterio-1-[2-methyl-4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 171370335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).