1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride

C20H24ClN3O6 — CID 11419230

IUPAC1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCOc1ccccc1N1CCN(CCC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C20H23N3O6.ClH/c1-29-19-5-3-2-4-15(19)22-10-8-21(9-11-22)7-6-17(24)14-12-16(23(27)28)20(26)18(25)13-14;/h2-5,12-13,25-26H,6-11H2,1H3;1H
InChIKeyKZGFOVWNDIVKJI-UHFFFAOYSA-N
MW437.88 g/mol
LogP2.83
Rot. Bonds7

About 1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride

1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride (PubChem CID 11419230) has the molecular formula C20H24ClN3O6 and a molecular weight of 437.88 g/mol. Its IUPAC name is 1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride
PubChem CID11419230
Molecular FormulaC20H24ClN3O6
Molecular Weight437.88 g/mol
Exact Mass437.14
IUPAC Name1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCOc1ccccc1N1CCN(CCC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C20H23N3O6.ClH/c1-29-19-5-3-2-4-15(19)22-10-8-21(9-11-22)7-6-17(24)14-12-16(23(27)28)20(26)18(25)13-14;/h2-5,12-13,25-26H,6-11H2,1H3;1H
InChIKeyKZGFOVWNDIVKJI-UHFFFAOYSA-N
XLogP2.83
TPSA116.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 11750651
3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride
CID 11419166
1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 10186263
3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-nitrothiophen-1-ium-1-yl)propan-1-one;hydrochloride
CID 172736575
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
1-dibenzofuran-2-yl-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 5124035
1-(4-hydroxyphenyl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one
CID 11825129
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-2-nitroaniline
CID 11440188
1-(4-methoxy-3-nitrophenyl)-3-morpholin-4-ylpropan-1-one;hydrochloride
CID 2807054
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 33397551
1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 11373271

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride (CID 11419230) is 1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride is COc1ccccc1N1CCN(CCC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)CC1.Cl.
What is the InChIKey of 1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride?
The InChIKey is KZGFOVWNDIVKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6.ClH/c1-29-19-5-3-2-4-15(19)22-10-8-21(9-11-22)7-6-17(24)14-12-16(23(27)28)20(26)18(25)13-14;/h2-5,12-13,25-26H,6-11H2,1H3;1H.
What are the key properties of 1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride?
1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride has a molecular weight of 437.88 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 11419230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).