3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride

C20H22ClN3O6 — CID 11419166

IUPAC3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCN(C(=O)c2ccccc2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O6.ClH/c24-17(15-12-16(23(28)29)19(26)18(25)13-15)6-7-21-8-10-22(11-9-21)20(27)14-4-2-1-3-5-14;/h1-5,12-13,25-26H,6-11H2;1H
InChIKeyNYNCIWXTSGIDQQ-UHFFFAOYSA-N
MW435.86 g/mol
LogP2.46
Rot. Bonds6

About 3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride

3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride (PubChem CID 11419166) has the molecular formula C20H22ClN3O6 and a molecular weight of 435.86 g/mol. Its IUPAC name is 3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride
PubChem CID11419166
Molecular FormulaC20H22ClN3O6
Molecular Weight435.86 g/mol
Exact Mass435.12
IUPAC Name3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCN(C(=O)c2ccccc2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O6.ClH/c24-17(15-12-16(23(28)29)19(26)18(25)13-15)6-7-21-8-10-22(11-9-21)20(27)14-4-2-1-3-5-14;/h1-5,12-13,25-26H,6-11H2;1H
InChIKeyNYNCIWXTSGIDQQ-UHFFFAOYSA-N
XLogP2.46
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 11419230
1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 11750651
1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 10186263
[4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 24545155
1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;1-(3,4-dihydroxy-5-nitrophenyl)-3-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride
CID 173252703
3-(4-benzoylpiperazin-1-yl)propanoic acid
CID 2050697
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-1-(2-nitrophenyl)propan-1-one
CID 67702916
3-(4-benzoylpiperazin-1-yl)-1-[4-(4-methoxyphenoxy)phenyl]propan-1-one;dihydrochloride
CID 18362769
1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 11373271
1-(4-benzylpiperazin-1-yl)-5-(3,4-dihydroxy-5-nitrophenyl)pentan-1-one;hydrochloride
CID 18990352
(3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 41418666
3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride
CID 10185910

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride?
The IUPAC name of 3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride (CID 11419166) is 3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride?
The canonical SMILES for 3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride is Cl.O=C(CCN1CCN(C(=O)c2ccccc2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride?
The InChIKey is NYNCIWXTSGIDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6.ClH/c24-17(15-12-16(23(28)29)19(26)18(25)13-15)6-7-21-8-10-22(11-9-21)20(27)14-4-2-1-3-5-14;/h1-5,12-13,25-26H,6-11H2;1H.
What are the key properties of 3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride?
3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride has a molecular weight of 435.86 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 11419166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).