5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N,N-dimethyl-2-nitrobenzamide

C20H21N7O4 — CID 71451483

IUPAC5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N,N-dimethyl-2-nitrobenzamide
SMILESCN(C)C(=O)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H21N7O4/c1-23(2)19(28)15-13-14(7-8-17(15)27(30)31)24-9-11-25(12-10-24)20(29)26-18-6-4-3-5-16(18)21-22-26/h3-8,13H,9-12H2,1-2H3
InChIKeyJDYIYQHZVBSJDK-UHFFFAOYSA-N
MW423.43 g/mol
LogP1.83
Rot. Bonds3

About 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N,N-dimethyl-2-nitrobenzamide

5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N,N-dimethyl-2-nitrobenzamide (PubChem CID 71451483) has the molecular formula C20H21N7O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N,N-dimethyl-2-nitrobenzamide.

Molecular Properties

Compound Name5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N,N-dimethyl-2-nitrobenzamide
PubChem CID71451483
Molecular FormulaC20H21N7O4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Name5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N,N-dimethyl-2-nitrobenzamide
SMILESCN(C)C(=O)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H21N7O4/c1-23(2)19(28)15-13-14(7-8-17(15)27(30)31)24-9-11-25(12-10-24)20(29)26-18-6-4-3-5-16(18)21-22-26/h3-8,13H,9-12H2,1-2H3
InChIKeyJDYIYQHZVBSJDK-UHFFFAOYSA-N
XLogP1.83
TPSA117.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N,N-dimethyl-2-nitrobenzamide?
The IUPAC name of 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N,N-dimethyl-2-nitrobenzamide (CID 71451483) is 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N,N-dimethyl-2-nitrobenzamide.
What is the SMILES notation for 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N,N-dimethyl-2-nitrobenzamide?
The canonical SMILES for 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N,N-dimethyl-2-nitrobenzamide is CN(C)C(=O)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N,N-dimethyl-2-nitrobenzamide?
The InChIKey is JDYIYQHZVBSJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O4/c1-23(2)19(28)15-13-14(7-8-17(15)27(30)31)24-9-11-25(12-10-24)20(29)26-18-6-4-3-5-16(18)21-22-26/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N,N-dimethyl-2-nitrobenzamide?
5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N,N-dimethyl-2-nitrobenzamide has a molecular weight of 423.43 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N,N-dimethyl-2-nitrobenzamide is sourced from PubChem (CID 71451483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).