2-methyl-N-(4-methylpiperazin-1-yl)-3-nitrobenzamide

C13H18N4O3 — CID 867505

IUPAC2-methyl-N-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESCc1c(C(=O)NN2CCN(C)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O3/c1-10-11(4-3-5-12(10)17(19)20)13(18)14-16-8-6-15(2)7-9-16/h3-5H,6-9H2,1-2H3,(H,14,18)
InChIKeyPXMRRSUNQSZGFI-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.80
Rot. Bonds3

About 2-methyl-N-(4-methylpiperazin-1-yl)-3-nitrobenzamide

2-methyl-N-(4-methylpiperazin-1-yl)-3-nitrobenzamide (PubChem CID 867505) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-methyl-N-(4-methylpiperazin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-(4-methylpiperazin-1-yl)-3-nitrobenzamide
PubChem CID867505
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-methyl-N-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESCc1c(C(=O)NN2CCN(C)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O3/c1-10-11(4-3-5-12(10)17(19)20)13(18)14-16-8-6-15(2)7-9-16/h3-5H,6-9H2,1-2H3,(H,14,18)
InChIKeyPXMRRSUNQSZGFI-UHFFFAOYSA-N
XLogP0.80
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.80
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 2-methyl-N-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-(4-methylpiperazin-1-yl)-3-nitrobenzamide (CID 867505) is 2-methyl-N-(4-methylpiperazin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-(4-methylpiperazin-1-yl)-3-nitrobenzamide is Cc1c(C(=O)NN2CCN(C)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The InChIKey is PXMRRSUNQSZGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-10-11(4-3-5-12(10)17(19)20)13(18)14-16-8-6-15(2)7-9-16/h3-5H,6-9H2,1-2H3,(H,14,18).
What are the key properties of 2-methyl-N-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
2-methyl-N-(4-methylpiperazin-1-yl)-3-nitrobenzamide has a molecular weight of 278.31 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-methylpiperazin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 867505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).