N,3-dimethyl-2-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride

C15H21ClN4O4 — CID 119454588

IUPACN,3-dimethyl-2-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
SMILESCc1cccc(C(=O)N(C)CC(=O)N2CCNCC2)c1[N+](=O)[O-].Cl
InChIInChI=1S/C15H20N4O4.ClH/c1-11-4-3-5-12(14(11)19(22)23)15(21)17(2)10-13(20)18-8-6-16-7-9-18;/h3-5,16H,6-10H2,1-2H3;1H
InChIKeyAKTQKWKKMGWAIB-UHFFFAOYSA-N
MW356.81 g/mol
LogP0.83
Rot. Bonds4

About N,3-dimethyl-2-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride

N,3-dimethyl-2-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride (PubChem CID 119454588) has the molecular formula C15H21ClN4O4 and a molecular weight of 356.81 g/mol. Its IUPAC name is N,3-dimethyl-2-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN,3-dimethyl-2-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
PubChem CID119454588
Molecular FormulaC15H21ClN4O4
Molecular Weight356.81 g/mol
Exact Mass356.13
IUPAC NameN,3-dimethyl-2-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
SMILESCc1cccc(C(=O)N(C)CC(=O)N2CCNCC2)c1[N+](=O)[O-].Cl
InChIInChI=1S/C15H20N4O4.ClH/c1-11-4-3-5-12(14(11)19(22)23)15(21)17(2)10-13(20)18-8-6-16-7-9-18;/h3-5,16H,6-10H2,1-2H3;1H
InChIKeyAKTQKWKKMGWAIB-UHFFFAOYSA-N
XLogP0.83
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-2-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride?
The IUPAC name of N,3-dimethyl-2-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride (CID 119454588) is N,3-dimethyl-2-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride.
What is the SMILES notation for N,3-dimethyl-2-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride?
The canonical SMILES for N,3-dimethyl-2-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride is Cc1cccc(C(=O)N(C)CC(=O)N2CCNCC2)c1[N+](=O)[O-].Cl.
What is the InChIKey of N,3-dimethyl-2-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride?
The InChIKey is AKTQKWKKMGWAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4.ClH/c1-11-4-3-5-12(14(11)19(22)23)15(21)17(2)10-13(20)18-8-6-16-7-9-18;/h3-5,16H,6-10H2,1-2H3;1H.
What are the key properties of N,3-dimethyl-2-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride?
N,3-dimethyl-2-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride has a molecular weight of 356.81 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-2-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 119454588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).