2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide

C17H18BrN5O3 — CID 87021037

IUPAC2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C17H18BrN5O3/c1-19-17(24)14-10-13(23(25)26)3-4-15(14)21-6-8-22(9-7-21)16-5-2-12(18)11-20-16/h2-5,10-11H,6-9H2,1H3,(H,19,24)
InChIKeyBANVFSBWTNNAQC-UHFFFAOYSA-N
MW420.27 g/mol
LogP2.44
Rot. Bonds4

About 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide

2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide (PubChem CID 87021037) has the molecular formula C17H18BrN5O3 and a molecular weight of 420.27 g/mol. Its IUPAC name is 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
PubChem CID87021037
Molecular FormulaC17H18BrN5O3
Molecular Weight420.27 g/mol
Exact Mass419.06
IUPAC Name2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C17H18BrN5O3/c1-19-17(24)14-10-13(23(25)26)3-4-15(14)21-6-8-22(9-7-21)16-5-2-12(18)11-20-16/h2-5,10-11H,6-9H2,1H3,(H,19,24)
InChIKeyBANVFSBWTNNAQC-UHFFFAOYSA-N
XLogP2.44
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608
2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 133465660
2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide
CID 87020739
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide
CID 133499059
1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine
CID 36833622
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87020700
N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide
CID 133476554
(4-bromophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 2926010
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051
2-[4-[acetyl(methyl)amino]piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 133305484
2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 166233068
2-(methylcarbamoyl)-4-nitrophenolate
CID 7072316

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide (CID 87021037) is 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide?
The InChIKey is BANVFSBWTNNAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O3/c1-19-17(24)14-10-13(23(25)26)3-4-15(14)21-6-8-22(9-7-21)16-5-2-12(18)11-20-16/h2-5,10-11H,6-9H2,1H3,(H,19,24).
What are the key properties of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide?
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide has a molecular weight of 420.27 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 87021037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).