2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide;hydrochloride

C21H25ClN4O6 — CID 23323553

IUPAC2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide;hydrochloride
SMILESCOc1ccc(C(=O)N2CCN(CC(=O)Nc3ccccc3[N+](=O)[O-])CC2)cc1OC.Cl
InChIInChI=1S/C21H24N4O6.ClH/c1-30-18-8-7-15(13-19(18)31-2)21(27)24-11-9-23(10-12-24)14-20(26)22-16-5-3-4-6-17(16)25(28)29;/h3-8,13H,9-12,14H2,1-2H3,(H,22,26);1H
InChIKeyLXPMUVIXDQCSSE-UHFFFAOYSA-N
MW464.91 g/mol
LogP2.43
Rot. Bonds7

About 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide;hydrochloride

2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide;hydrochloride (PubChem CID 23323553) has the molecular formula C21H25ClN4O6 and a molecular weight of 464.91 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide;hydrochloride
PubChem CID23323553
Molecular FormulaC21H25ClN4O6
Molecular Weight464.91 g/mol
Exact Mass464.15
IUPAC Name2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide;hydrochloride
SMILESCOc1ccc(C(=O)N2CCN(CC(=O)Nc3ccccc3[N+](=O)[O-])CC2)cc1OC.Cl
InChIInChI=1S/C21H24N4O6.ClH/c1-30-18-8-7-15(13-19(18)31-2)21(27)24-11-9-23(10-12-24)14-20(26)22-16-5-3-4-6-17(16)25(28)29;/h3-8,13H,9-12,14H2,1-2H3,(H,22,26);1H
InChIKeyLXPMUVIXDQCSSE-UHFFFAOYSA-N
XLogP2.43
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethylphenyl)-2-[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]acetamide
CID 27851838
2-(4-ethylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
CID 22199010
N-(2-fluorophenyl)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 78898984
N-benzyl-2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetamide
CID 18140436
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 3212835
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 55840918
N-(2-chlorophenyl)-2-[4-(3,5-dimethoxy-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 31333305
2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]piperazin-1-yl]-N-phenylacetamide
CID 46493465
2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 27859814
[4-[[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetyl]amino]phenyl] methyl carbonate
CID 150918073
2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 46664005
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide;hydrochloride?
The IUPAC name of 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide;hydrochloride (CID 23323553) is 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide;hydrochloride is COc1ccc(C(=O)N2CCN(CC(=O)Nc3ccccc3[N+](=O)[O-])CC2)cc1OC.Cl.
What is the InChIKey of 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide;hydrochloride?
The InChIKey is LXPMUVIXDQCSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6.ClH/c1-30-18-8-7-15(13-19(18)31-2)21(27)24-11-9-23(10-12-24)14-20(26)22-16-5-3-4-6-17(16)25(28)29;/h3-8,13H,9-12,14H2,1-2H3,(H,22,26);1H.
What are the key properties of 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide;hydrochloride?
2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide;hydrochloride has a molecular weight of 464.91 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide;hydrochloride is sourced from PubChem (CID 23323553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).