3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride

C14H21ClN4O3 — CID 119447275

IUPAC3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
SMILESCc1cc(C(=O)NCCN2CCNCC2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H20N4O3.ClH/c1-11-10-12(2-3-13(11)18(20)21)14(19)16-6-9-17-7-4-15-5-8-17;/h2-3,10,15H,4-9H2,1H3,(H,16,19);1H
InChIKeyUAGKHYOCAOZHRU-UHFFFAOYSA-N
MW328.80 g/mol
LogP0.96
Rot. Bonds5

About 3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride

3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride (PubChem CID 119447275) has the molecular formula C14H21ClN4O3 and a molecular weight of 328.80 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
PubChem CID119447275
Molecular FormulaC14H21ClN4O3
Molecular Weight328.80 g/mol
Exact Mass328.13
IUPAC Name3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
SMILESCc1cc(C(=O)NCCN2CCNCC2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H20N4O3.ClH/c1-11-10-12(2-3-13(11)18(20)21)14(19)16-6-9-17-7-4-15-5-8-17;/h2-3,10,15H,4-9H2,1H3,(H,16,19);1H
InChIKeyUAGKHYOCAOZHRU-UHFFFAOYSA-N
XLogP0.96
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 50.96
H-Bond Donors ≤ 52
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'}

Analyze 3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447833
3-bromo-4-methyl-N-(2-piperazin-1-ylethyl)benzamide
CID 81471524
4-methyl-3-methylsulfonyl-N-(2-piperazin-1-ylethyl)benzamide
CID 119446273
3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride
CID 119391857
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide
CID 119445361
3-benzamido-4-methyl-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447939
4-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-nitrobenzamide
CID 29196462
4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119393332
3-chloro-4-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 82778500
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide
CID 16895526
N-(2-piperazin-1-ylethyl)-1H-indole-5-carboxamide
CID 63747724
3-hydroxy-4-methyl-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443390

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride?
The IUPAC name of 3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride (CID 119447275) is 3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride?
The canonical SMILES for 3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride is Cc1cc(C(=O)NCCN2CCNCC2)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of 3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride?
The InChIKey is UAGKHYOCAOZHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3.ClH/c1-11-10-12(2-3-13(11)18(20)21)14(19)16-6-9-17-7-4-15-5-8-17;/h2-3,10,15H,4-9H2,1H3,(H,16,19);1H.
What are the key properties of 3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride?
3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride has a molecular weight of 328.80 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 119447275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).