3-methyl-2-nitro-N-(5-piperazin-1-yl-2-pyridinyl)benzamide

C17H19N5O3 — CID 119494185

IUPAC3-methyl-2-nitro-N-(5-piperazin-1-yl-2-pyridinyl)benzamide
SMILESCc1cccc(C(=O)Nc2ccc(N3CCNCC3)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C17H19N5O3/c1-12-3-2-4-14(16(12)22(24)25)17(23)20-15-6-5-13(11-19-15)21-9-7-18-8-10-21/h2-6,11,18H,7-10H2,1H3,(H,19,20,23)
InChIKeyHKKWTPOVHSRUKE-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.96
Rot. Bonds4

About 3-methyl-2-nitro-N-(5-piperazin-1-yl-2-pyridinyl)benzamide

3-methyl-2-nitro-N-(5-piperazin-1-yl-2-pyridinyl)benzamide (PubChem CID 119494185) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-methyl-2-nitro-N-(5-piperazin-1-yl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name3-methyl-2-nitro-N-(5-piperazin-1-yl-2-pyridinyl)benzamide
PubChem CID119494185
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name3-methyl-2-nitro-N-(5-piperazin-1-yl-2-pyridinyl)benzamide
SMILESCc1cccc(C(=O)Nc2ccc(N3CCNCC3)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C17H19N5O3/c1-12-3-2-4-14(16(12)22(24)25)17(23)20-15-6-5-13(11-19-15)21-9-7-18-8-10-21/h2-6,11,18H,7-10H2,1H3,(H,19,20,23)
InChIKeyHKKWTPOVHSRUKE-UHFFFAOYSA-N
XLogP1.96
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-methyl-2-nitro-N-(5-piperazin-1-yl-2-pyridinyl)benzamide?
The IUPAC name of 3-methyl-2-nitro-N-(5-piperazin-1-yl-2-pyridinyl)benzamide (CID 119494185) is 3-methyl-2-nitro-N-(5-piperazin-1-yl-2-pyridinyl)benzamide.
What is the SMILES notation for 3-methyl-2-nitro-N-(5-piperazin-1-yl-2-pyridinyl)benzamide?
The canonical SMILES for 3-methyl-2-nitro-N-(5-piperazin-1-yl-2-pyridinyl)benzamide is Cc1cccc(C(=O)Nc2ccc(N3CCNCC3)cn2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitro-N-(5-piperazin-1-yl-2-pyridinyl)benzamide?
The InChIKey is HKKWTPOVHSRUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-12-3-2-4-14(16(12)22(24)25)17(23)20-15-6-5-13(11-19-15)21-9-7-18-8-10-21/h2-6,11,18H,7-10H2,1H3,(H,19,20,23).
What are the key properties of 3-methyl-2-nitro-N-(5-piperazin-1-yl-2-pyridinyl)benzamide?
3-methyl-2-nitro-N-(5-piperazin-1-yl-2-pyridinyl)benzamide has a molecular weight of 341.37 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-N-(5-piperazin-1-yl-2-pyridinyl)benzamide is sourced from PubChem (CID 119494185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).