1-[3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-2-methylphenyl]propan-1-one;dihydrochloride

C23H32Cl2N2O2 — CID 21128216

IUPAC1-[3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-2-methylphenyl]propan-1-one;dihydrochloride
SMILESCCC(=O)c1cccc(N2CCN(CC(OC)c3ccccc3)CC2)c1C.Cl.Cl
InChIInChI=1S/C23H30N2O2.2ClH/c1-4-22(26)20-11-8-12-21(18(20)2)25-15-13-24(14-16-25)17-23(27-3)19-9-6-5-7-10-19;;/h5-12,23H,4,13-17H2,1-3H3;2*1H
InChIKeyKMQICBPVMZJKMF-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.94
Rot. Bonds7

About 1-[3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-2-methylphenyl]propan-1-one;dihydrochloride

1-[3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-2-methylphenyl]propan-1-one;dihydrochloride (PubChem CID 21128216) has the molecular formula C23H32Cl2N2O2 and a molecular weight of 439.43 g/mol. Its IUPAC name is 1-[3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-2-methylphenyl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-2-methylphenyl]propan-1-one;dihydrochloride
PubChem CID21128216
Molecular FormulaC23H32Cl2N2O2
Molecular Weight439.43 g/mol
Exact Mass438.18
IUPAC Name1-[3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-2-methylphenyl]propan-1-one;dihydrochloride
SMILESCCC(=O)c1cccc(N2CCN(CC(OC)c3ccccc3)CC2)c1C.Cl.Cl
InChIInChI=1S/C23H30N2O2.2ClH/c1-4-22(26)20-11-8-12-21(18(20)2)25-15-13-24(14-16-25)17-23(27-3)19-9-6-5-7-10-19;;/h5-12,23H,4,13-17H2,1-3H3;2*1H
InChIKeyKMQICBPVMZJKMF-UHFFFAOYSA-N
XLogP4.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-2-methylphenyl]propan-1-one;dihydrochloride with MolForge

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Related Compounds

1-benzyl-4-[(2R)-2-methoxy-2-phenylethyl]piperazine
CID 10448132
1-[(2S)-2-methoxy-2-phenylethyl]-N-[(2R)-3-methylbutan-2-yl]piperidine-4-carboxamide
CID 124847702
1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one
CID 73348151
1-[3-(azetidin-1-yl)-2-phenylphenyl]propan-1-one
CID 20840213
[2-[4-(2-acetyloxy-2-phenylethyl)piperazin-1-yl]-1-phenylethyl] acetate
CID 22297806
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylethyl]carbamic acid
CID 19433569
methyl 2-bromo-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoate
CID 81091395
methyl 3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanoate
CID 19433554
1-(2-methoxyphenyl)-4-[2-(4-methylphenoxy)-2-phenylethyl]piperazine
CID 58057984
1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]propan-1-one
CID 107223361
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
(E)-but-2-enedioic acid;N-[3-[4-[2-(1-methoxypropyl)phenyl]piperazin-1-yl]propyl]-2,2-diphenylacetamide
CID 162332739

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-2-methylphenyl]propan-1-one;dihydrochloride?
The IUPAC name of 1-[3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-2-methylphenyl]propan-1-one;dihydrochloride (CID 21128216) is 1-[3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-2-methylphenyl]propan-1-one;dihydrochloride.
What is the SMILES notation for 1-[3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-2-methylphenyl]propan-1-one;dihydrochloride?
The canonical SMILES for 1-[3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-2-methylphenyl]propan-1-one;dihydrochloride is CCC(=O)c1cccc(N2CCN(CC(OC)c3ccccc3)CC2)c1C.Cl.Cl.
What is the InChIKey of 1-[3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-2-methylphenyl]propan-1-one;dihydrochloride?
The InChIKey is KMQICBPVMZJKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2.2ClH/c1-4-22(26)20-11-8-12-21(18(20)2)25-15-13-24(14-16-25)17-23(27-3)19-9-6-5-7-10-19;;/h5-12,23H,4,13-17H2,1-3H3;2*1H.
What are the key properties of 1-[3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-2-methylphenyl]propan-1-one;dihydrochloride?
1-[3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-2-methylphenyl]propan-1-one;dihydrochloride has a molecular weight of 439.43 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-2-methylphenyl]propan-1-one;dihydrochloride is sourced from PubChem (CID 21128216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).