N,3-dimethyl-4-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride

C15H21ClN4O4 — CID 119454749

IUPACN,3-dimethyl-4-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
SMILESCc1cc(C(=O)N(C)CC(=O)N2CCNCC2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H20N4O4.ClH/c1-11-9-12(3-4-13(11)19(22)23)15(21)17(2)10-14(20)18-7-5-16-6-8-18;/h3-4,9,16H,5-8,10H2,1-2H3;1H
InChIKeyKBPKBNBWRLJGPT-UHFFFAOYSA-N
MW356.81 g/mol
LogP0.83
Rot. Bonds4

About N,3-dimethyl-4-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride

N,3-dimethyl-4-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride (PubChem CID 119454749) has the molecular formula C15H21ClN4O4 and a molecular weight of 356.81 g/mol. Its IUPAC name is N,3-dimethyl-4-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN,3-dimethyl-4-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
PubChem CID119454749
Molecular FormulaC15H21ClN4O4
Molecular Weight356.81 g/mol
Exact Mass356.13
IUPAC NameN,3-dimethyl-4-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
SMILESCc1cc(C(=O)N(C)CC(=O)N2CCNCC2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H20N4O4.ClH/c1-11-9-12(3-4-13(11)19(22)23)15(21)17(2)10-14(20)18-7-5-16-6-8-18;/h3-4,9,16H,5-8,10H2,1-2H3;1H
InChIKeyKBPKBNBWRLJGPT-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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Related Compounds

2-(N,3-dimethyl-4-nitroanilino)-1-piperazin-1-ylethanone
CID 61018161
4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 119454862
3-bromo-N,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454891
N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454797
N,3-dimethyl-2-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454588
3-fluoro-N-methyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454706
4-ethyl-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454501
4-bromo-3-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454573
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 119454837
4-bromo-N,2-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454674
3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447275
2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 120835856

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-4-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride?
The IUPAC name of N,3-dimethyl-4-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride (CID 119454749) is N,3-dimethyl-4-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride.
What is the SMILES notation for N,3-dimethyl-4-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride?
The canonical SMILES for N,3-dimethyl-4-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride is Cc1cc(C(=O)N(C)CC(=O)N2CCNCC2)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of N,3-dimethyl-4-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride?
The InChIKey is KBPKBNBWRLJGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4.ClH/c1-11-9-12(3-4-13(11)19(22)23)15(21)17(2)10-14(20)18-7-5-16-6-8-18;/h3-4,9,16H,5-8,10H2,1-2H3;1H.
What are the key properties of N,3-dimethyl-4-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride?
N,3-dimethyl-4-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-4-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 119454749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).