[2-(2-methoxyphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone

C18H20N4O4 — CID 120733983

IUPAC[2-(2-methoxyphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
SMILESCOc1ccccc1C1CNCCN1C(=O)c1cc([N+](=O)[O-])cnc1C
InChIInChI=1S/C18H20N4O4/c1-12-15(9-13(10-20-12)22(24)25)18(23)21-8-7-19-11-16(21)14-5-3-4-6-17(14)26-2/h3-6,9-10,16,19H,7-8,11H2,1-2H3
InChIKeyNKNQFKBCFSYZKS-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.09
Rot. Bonds4

About [2-(2-methoxyphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone

[2-(2-methoxyphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone (PubChem CID 120733983) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
PubChem CID120733983
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name[2-(2-methoxyphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
SMILESCOc1ccccc1C1CNCCN1C(=O)c1cc([N+](=O)[O-])cnc1C
InChIInChI=1S/C18H20N4O4/c1-12-15(9-13(10-20-12)22(24)25)18(23)21-8-7-19-11-16(21)14-5-3-4-6-17(14)26-2/h3-6,9-10,16,19H,7-8,11H2,1-2H3
InChIKeyNKNQFKBCFSYZKS-UHFFFAOYSA-N
XLogP2.09
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.09
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

(5-fluoro-2-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120735047
(3-fluoro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120735242
(3-chloro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120733816
(1,3-dimethyl-4-nitropyrazol-5-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120734599
(3-fluoro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120735241
[2-(4-ethylphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 120740755
(4-chloro-2-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120733046
(2,5-dimethylphenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120734041
(2,4-dimethylphenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120735161
[2-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 120734776
(1-tert-butyl-5-methylpyrazol-4-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120732907
(2,4-dimethoxyphenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120733692

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone?
The IUPAC name of [2-(2-methoxyphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone (CID 120733983) is [2-(2-methoxyphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone.
What is the SMILES notation for [2-(2-methoxyphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone?
The canonical SMILES for [2-(2-methoxyphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone is COc1ccccc1C1CNCCN1C(=O)c1cc([N+](=O)[O-])cnc1C.
What is the InChIKey of [2-(2-methoxyphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone?
The InChIKey is NKNQFKBCFSYZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-12-15(9-13(10-20-12)22(24)25)18(23)21-8-7-19-11-16(21)14-5-3-4-6-17(14)26-2/h3-6,9-10,16,19H,7-8,11H2,1-2H3.
What are the key properties of [2-(2-methoxyphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone?
[2-(2-methoxyphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone has a molecular weight of 356.38 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone is sourced from PubChem (CID 120733983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).