[2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C17H19N5O3 — CID 18104774

IUPAC[2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H19N5O3/c1-18-15-6-5-13(22(24)25)12-14(15)17(23)21-10-8-20(9-11-21)16-4-2-3-7-19-16/h2-7,12,18H,8-11H2,1H3
InChIKeyAMTIVPUOYHSIQK-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.99
Rot. Bonds4

About [2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 18104774) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is [2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID18104774
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name[2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H19N5O3/c1-18-15-6-5-13(22(24)25)12-14(15)17(23)21-10-8-20(9-11-21)16-4-2-3-7-19-16/h2-7,12,18H,8-11H2,1H3
InChIKeyAMTIVPUOYHSIQK-UHFFFAOYSA-N
XLogP1.99
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone
CID 24531603
(2-methyl-3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 78768583
(2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 16546256
[2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 62181229
5-nitro-2-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile
CID 133279346
3-(2-fluoro-4-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133279316
(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 806858
[2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 52694230
2-nitro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108814544
2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 30834037
(2,5-dimethylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 925511

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 18104774) is [2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is CNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of [2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is AMTIVPUOYHSIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-18-15-6-5-13(22(24)25)12-14(15)17(23)21-10-8-20(9-11-21)16-4-2-3-7-19-16/h2-7,12,18H,8-11H2,1H3.
What are the key properties of [2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 341.37 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 18104774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).