N-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide

C18H18BrN3O3 — CID 26913690

IUPACN-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide
SMILESO=C(Nc1ccccc1Br)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C18H18BrN3O3/c19-15-6-2-3-7-16(15)20-18(23)14-12-13(22(24)25)8-9-17(14)21-10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11H2,(H,20,23)
InChIKeyGRXIIIZVKJPYIA-UHFFFAOYSA-N
MW404.26 g/mol
LogP4.60
Rot. Bonds4

About N-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide

N-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide (PubChem CID 26913690) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is N-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide
PubChem CID26913690
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC NameN-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide
SMILESO=C(Nc1ccccc1Br)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C18H18BrN3O3/c19-15-6-2-3-7-16(15)20-18(23)14-12-13(22(24)25)8-9-17(14)21-10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11H2,(H,20,23)
InChIKeyGRXIIIZVKJPYIA-UHFFFAOYSA-N
XLogP4.60
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28674273
N-(2-bromophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3618267
N-(2,5-dichlorophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 2946572
2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068527
2-morpholin-4-yl-5-nitro-N-(2-nitrophenyl)benzamide
CID 3524695
N'-benzoyl-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9279009
N-(2-bromophenyl)-2,4-dinitrobenzamide
CID 4244481
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-nitro-2-piperidin-1-ylbenzamide
CID 39820467
N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
CID 2966063
N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 56777624
2-morpholin-4-yl-N-naphthalen-1-yl-5-nitrobenzamide
CID 7900478

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide?
The IUPAC name of N-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide (CID 26913690) is N-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide is O=C(Nc1ccccc1Br)c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of N-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide?
The InChIKey is GRXIIIZVKJPYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c19-15-6-2-3-7-16(15)20-18(23)14-12-13(22(24)25)8-9-17(14)21-10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11H2,(H,20,23).
What are the key properties of N-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide?
N-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide has a molecular weight of 404.26 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 26913690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).