2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride

C14H20BrClN4O3 — CID 119392673

IUPAC2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
SMILESCl.O=C(NCCCN1CCNCC1)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H19BrN4O3.ClH/c15-13-10-11(19(21)22)2-3-12(13)14(20)17-4-1-7-18-8-5-16-6-9-18;/h2-3,10,16H,1,4-9H2,(H,17,20);1H
InChIKeyPGCGCEBFEPKHGI-UHFFFAOYSA-N
MW407.70 g/mol
LogP1.80
Rot. Bonds6

About 2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride

2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride (PubChem CID 119392673) has the molecular formula C14H20BrClN4O3 and a molecular weight of 407.70 g/mol. Its IUPAC name is 2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
PubChem CID119392673
Molecular FormulaC14H20BrClN4O3
Molecular Weight407.70 g/mol
Exact Mass406.04
IUPAC Name2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
SMILESCl.O=C(NCCCN1CCNCC1)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H19BrN4O3.ClH/c15-13-10-11(19(21)22)2-3-12(13)14(20)17-4-1-7-18-8-5-16-6-9-18;/h2-3,10,16H,1,4-9H2,(H,17,20);1H
InChIKeyPGCGCEBFEPKHGI-UHFFFAOYSA-N
XLogP1.80
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.70
LogP ≤ 51.80
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

2-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119394311
5-nitro-N-(3-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide;hydrochloride
CID 119391354
2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide
CID 43808795
4-bromo-2-chloro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119394241
2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119391123
4-bromo-2-chloro-N-(3-piperazin-1-ylpropyl)benzamide
CID 43805782
2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119390862
N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide
CID 3111269
2,3,4-trifluoro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119392644
2-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119393005
5-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443297
4-bromo-2-methoxy-N-(3-piperazin-1-ylpropyl)benzamide
CID 81464328

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride?
The IUPAC name of 2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride (CID 119392673) is 2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for 2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for 2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride is Cl.O=C(NCCCN1CCNCC1)c1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride?
The InChIKey is PGCGCEBFEPKHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O3.ClH/c15-13-10-11(19(21)22)2-3-12(13)14(20)17-4-1-7-18-8-5-16-6-9-18;/h2-3,10,16H,1,4-9H2,(H,17,20);1H.
What are the key properties of 2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride?
2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride has a molecular weight of 407.70 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 119392673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).