2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride

C20H27Cl2N3O4 — CID 28078

IUPAC2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride
SMILESCOc1cc(C(=O)CN2CCN(c3ccccn3)CC2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C20H25N3O4.2ClH/c1-25-17-12-15(13-18(26-2)20(17)27-3)16(24)14-22-8-10-23(11-9-22)19-6-4-5-7-21-19;;/h4-7,12-13H,8-11,14H2,1-3H3;2*1H
InChIKeyKLKVUXPRXLNDEX-UHFFFAOYSA-N
MW444.36 g/mol
LogP2.96
Rot. Bonds7

About 2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride

2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride (PubChem CID 28078) has the molecular formula C20H27Cl2N3O4 and a molecular weight of 444.36 g/mol. Its IUPAC name is 2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride
PubChem CID28078
Molecular FormulaC20H27Cl2N3O4
Molecular Weight444.36 g/mol
Exact Mass443.14
IUPAC Name2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride
SMILESCOc1cc(C(=O)CN2CCN(c3ccccn3)CC2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C20H25N3O4.2ClH/c1-25-17-12-15(13-18(26-2)20(17)27-3)16(24)14-22-8-10-23(11-9-22)19-6-4-5-7-21-19;;/h4-7,12-13H,8-11,14H2,1-3H3;2*1H
InChIKeyKLKVUXPRXLNDEX-UHFFFAOYSA-N
XLogP2.96
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride
CID 13098063
2-(4-benzylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 28806
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride
CID 28739
methyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate
CID 6469766
2-(4-methylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 13306108
3,4,5-trimethoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 121112859
N-(3,5-dimethoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 15995513
N-(4,6-dimethoxypyrimidin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 17496713
1-pyridin-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 791258
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
(3,4-dimethoxy-2-pyridinyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 166391089
N-(3-methoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 5014292

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride?
The IUPAC name of 2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride (CID 28078) is 2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride.
What is the SMILES notation for 2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride?
The canonical SMILES for 2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride is COc1cc(C(=O)CN2CCN(c3ccccn3)CC2)cc(OC)c1OC.Cl.Cl.
What is the InChIKey of 2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride?
The InChIKey is KLKVUXPRXLNDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4.2ClH/c1-25-17-12-15(13-18(26-2)20(17)27-3)16(24)14-22-8-10-23(11-9-22)19-6-4-5-7-21-19;;/h4-7,12-13H,8-11,14H2,1-3H3;2*1H.
What are the key properties of 2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride?
2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride has a molecular weight of 444.36 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride is sourced from PubChem (CID 28078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).