4-(3,5-dinitrophenyl)-N-(3-methoxyquinoxalin-2-yl)-N-methylpiperazine-1-carboxamide

C21H21N7O6 — CID 86588089

IUPAC4-(3,5-dinitrophenyl)-N-(3-methoxyquinoxalin-2-yl)-N-methylpiperazine-1-carboxamide
SMILESCOc1nc2ccccc2nc1N(C)C(=O)N1CCN(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H21N7O6/c1-24(19-20(34-2)23-18-6-4-3-5-17(18)22-19)21(29)26-9-7-25(8-10-26)14-11-15(27(30)31)13-16(12-14)28(32)33/h3-6,11-13H,7-10H2,1-2H3
InChIKeyZCPYBOCXPSVCOO-UHFFFAOYSA-N
MW467.44 g/mol
LogP2.83
Rot. Bonds5

About 4-(3,5-dinitrophenyl)-N-(3-methoxyquinoxalin-2-yl)-N-methylpiperazine-1-carboxamide

4-(3,5-dinitrophenyl)-N-(3-methoxyquinoxalin-2-yl)-N-methylpiperazine-1-carboxamide (PubChem CID 86588089) has the molecular formula C21H21N7O6 and a molecular weight of 467.44 g/mol. Its IUPAC name is 4-(3,5-dinitrophenyl)-N-(3-methoxyquinoxalin-2-yl)-N-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3,5-dinitrophenyl)-N-(3-methoxyquinoxalin-2-yl)-N-methylpiperazine-1-carboxamide
PubChem CID86588089
Molecular FormulaC21H21N7O6
Molecular Weight467.44 g/mol
Exact Mass467.16
IUPAC Name4-(3,5-dinitrophenyl)-N-(3-methoxyquinoxalin-2-yl)-N-methylpiperazine-1-carboxamide
SMILESCOc1nc2ccccc2nc1N(C)C(=O)N1CCN(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H21N7O6/c1-24(19-20(34-2)23-18-6-4-3-5-17(18)22-19)21(29)26-9-7-25(8-10-26)14-11-15(27(30)31)13-16(12-14)28(32)33/h3-6,11-13H,7-10H2,1-2H3
InChIKeyZCPYBOCXPSVCOO-UHFFFAOYSA-N
XLogP2.83
TPSA148.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

4-(3,5-dimethoxyphenyl)-N-(3-methoxyquinoxalin-2-yl)-N-methylpiperazine-1-carboxamide
CID 54154885
4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-N-methylpiperazine-1-carboxamide;4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide
CID 158870076
4-(3,5-dimethylphenyl)-N-[1-(3-methoxyquinoxalin-2-yl)ethyl]piperazine-1-carboxamide
CID 23446229
1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone
CID 80766964
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5187660
N-methyl-N,4-diphenylpiperazine-1-carboxamide
CID 890140
4-(3,5-dimethylphenyl)-N-[2-(3-methoxyquinoxalin-2-yl)ethyl]piperazine-1-carboxamide
CID 91601033
[4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 55742539
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
(2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119858407
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2988792

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dinitrophenyl)-N-(3-methoxyquinoxalin-2-yl)-N-methylpiperazine-1-carboxamide?
The IUPAC name of 4-(3,5-dinitrophenyl)-N-(3-methoxyquinoxalin-2-yl)-N-methylpiperazine-1-carboxamide (CID 86588089) is 4-(3,5-dinitrophenyl)-N-(3-methoxyquinoxalin-2-yl)-N-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(3,5-dinitrophenyl)-N-(3-methoxyquinoxalin-2-yl)-N-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-(3,5-dinitrophenyl)-N-(3-methoxyquinoxalin-2-yl)-N-methylpiperazine-1-carboxamide is COc1nc2ccccc2nc1N(C)C(=O)N1CCN(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-(3,5-dinitrophenyl)-N-(3-methoxyquinoxalin-2-yl)-N-methylpiperazine-1-carboxamide?
The InChIKey is ZCPYBOCXPSVCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O6/c1-24(19-20(34-2)23-18-6-4-3-5-17(18)22-19)21(29)26-9-7-25(8-10-26)14-11-15(27(30)31)13-16(12-14)28(32)33/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of 4-(3,5-dinitrophenyl)-N-(3-methoxyquinoxalin-2-yl)-N-methylpiperazine-1-carboxamide?
4-(3,5-dinitrophenyl)-N-(3-methoxyquinoxalin-2-yl)-N-methylpiperazine-1-carboxamide has a molecular weight of 467.44 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dinitrophenyl)-N-(3-methoxyquinoxalin-2-yl)-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 86588089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).