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

C15H23ClN4O3 — CID 119391123

IUPAC2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
SMILESCc1c(C(=O)NCCCN2CCNCC2)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H22N4O3.ClH/c1-12-13(4-2-5-14(12)19(21)22)15(20)17-6-3-9-18-10-7-16-8-11-18;/h2,4-5,16H,3,6-11H2,1H3,(H,17,20);1H
InChIKeyPCBDZIVEZXIXEM-UHFFFAOYSA-N
MW342.83 g/mol
LogP1.35
Rot. Bonds6

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

2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride (PubChem CID 119391123) has the molecular formula C15H23ClN4O3 and a molecular weight of 342.83 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
PubChem CID119391123
Molecular FormulaC15H23ClN4O3
Molecular Weight342.83 g/mol
Exact Mass342.15
IUPAC Name2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
SMILESCc1c(C(=O)NCCCN2CCNCC2)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H22N4O3.ClH/c1-12-13(4-2-5-14(12)19(21)22)15(20)17-6-3-9-18-10-7-16-8-11-18;/h2,4-5,16H,3,6-11H2,1H3,(H,17,20);1H
InChIKeyPCBDZIVEZXIXEM-UHFFFAOYSA-N
XLogP1.35
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
2-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119394311
N-(4-aminobutyl)-2-methyl-3-nitrobenzamide
CID 60895227
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
N-(6-aminohexyl)-2-methyl-3-nitrobenzamide
CID 108786358
2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119392673
2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide
CID 43067029
2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119386306
2,3-dichloro-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443287
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
1-methyl-5-nitro-N-(3-piperazin-1-ylpropyl)pyrrole-2-carboxamide
CID 43443335
N-(4-bromopentyl)-2-methyl-3-nitrobenzamide
CID 106130405

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride?
The IUPAC name of 2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride (CID 119391123) is 2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for 2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for 2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride is Cc1c(C(=O)NCCCN2CCNCC2)cccc1[N+](=O)[O-].Cl.
What is the InChIKey of 2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride?
The InChIKey is PCBDZIVEZXIXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3.ClH/c1-12-13(4-2-5-14(12)19(21)22)15(20)17-6-3-9-18-10-7-16-8-11-18;/h2,4-5,16H,3,6-11H2,1H3,(H,17,20);1H.
What are the key properties of 2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride?
2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride has a molecular weight of 342.83 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 119391123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).