1-(4-methylpiperazin-1-yl)-3-(4-phenoxyphenyl)propan-2-one;dihydrochloride

C20H26Cl2N2O2 — CID 70274690

IUPAC1-(4-methylpiperazin-1-yl)-3-(4-phenoxyphenyl)propan-2-one;dihydrochloride
SMILESCN1CCN(CC(=O)Cc2ccc(Oc3ccccc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C20H24N2O2.2ClH/c1-21-11-13-22(14-12-21)16-18(23)15-17-7-9-20(10-8-17)24-19-5-3-2-4-6-19;;/h2-10H,11-16H2,1H3;2*1H
InChIKeyIFRYYUXULHSRQB-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.68
Rot. Bonds6

About 1-(4-methylpiperazin-1-yl)-3-(4-phenoxyphenyl)propan-2-one;dihydrochloride

1-(4-methylpiperazin-1-yl)-3-(4-phenoxyphenyl)propan-2-one;dihydrochloride (PubChem CID 70274690) has the molecular formula C20H26Cl2N2O2 and a molecular weight of 397.35 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-(4-phenoxyphenyl)propan-2-one;dihydrochloride.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-3-(4-phenoxyphenyl)propan-2-one;dihydrochloride
PubChem CID70274690
Molecular FormulaC20H26Cl2N2O2
Molecular Weight397.35 g/mol
Exact Mass396.14
IUPAC Name1-(4-methylpiperazin-1-yl)-3-(4-phenoxyphenyl)propan-2-one;dihydrochloride
SMILESCN1CCN(CC(=O)Cc2ccc(Oc3ccccc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C20H24N2O2.2ClH/c1-21-11-13-22(14-12-21)16-18(23)15-17-7-9-20(10-8-17)24-19-5-3-2-4-6-19;;/h2-10H,11-16H2,1H3;2*1H
InChIKeyIFRYYUXULHSRQB-UHFFFAOYSA-N
XLogP3.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethylpiperazin-1-yl)-2-(4-phenoxyphenyl)ethanone
CID 110768049
1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-2-one
CID 62777093
1-(azepan-1-yl)-3-phenylpropan-2-one
CID 43794492
(4-methylpiperazin-1-yl)-[5-(4-phenoxyphenyl)furan-2-yl]methanone
CID 44585644
1-[4-[2-(4-phenoxyphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799885
1-(4-methoxyphenyl)-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]ethanone
CID 170862014
1-(4-hydroxy-4-methylpiperidin-1-yl)-3-phenylpropan-2-one
CID 81102981
1-phenyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-one
CID 62967368
N-methyl-2-(4-phenoxyphenyl)acetamide
CID 20806825
ethane;2-(4-phenoxyphenyl)acetamide
CID 142070944
1-(4-benzylpiperidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-2-one
CID 142660542
1-[4-[2-(4-phenoxyphenyl)acetyl]piperazin-1-yl]butan-1-one
CID 110800125

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-3-(4-phenoxyphenyl)propan-2-one;dihydrochloride?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-(4-phenoxyphenyl)propan-2-one;dihydrochloride (CID 70274690) is 1-(4-methylpiperazin-1-yl)-3-(4-phenoxyphenyl)propan-2-one;dihydrochloride.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-(4-phenoxyphenyl)propan-2-one;dihydrochloride?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-(4-phenoxyphenyl)propan-2-one;dihydrochloride is CN1CCN(CC(=O)Cc2ccc(Oc3ccccc3)cc2)CC1.Cl.Cl.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-(4-phenoxyphenyl)propan-2-one;dihydrochloride?
The InChIKey is IFRYYUXULHSRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2.2ClH/c1-21-11-13-22(14-12-21)16-18(23)15-17-7-9-20(10-8-17)24-19-5-3-2-4-6-19;;/h2-10H,11-16H2,1H3;2*1H.
What are the key properties of 1-(4-methylpiperazin-1-yl)-3-(4-phenoxyphenyl)propan-2-one;dihydrochloride?
1-(4-methylpiperazin-1-yl)-3-(4-phenoxyphenyl)propan-2-one;dihydrochloride has a molecular weight of 397.35 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-3-(4-phenoxyphenyl)propan-2-one;dihydrochloride is sourced from PubChem (CID 70274690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).