[2-(4-ethylphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone

C19H22N4O3 — CID 120740755

IUPAC[2-(4-ethylphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
SMILESCCc1ccc(C2CNCCN2C(=O)c2cc([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C19H22N4O3/c1-3-14-4-6-15(7-5-14)18-12-20-8-9-22(18)19(24)17-10-16(23(25)26)11-21-13(17)2/h4-7,10-11,18,20H,3,8-9,12H2,1-2H3
InChIKeyAGQAGZIRBGBEQV-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.65
Rot. Bonds4

About [2-(4-ethylphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone

[2-(4-ethylphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone (PubChem CID 120740755) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is [2-(4-ethylphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[2-(4-ethylphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
PubChem CID120740755
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name[2-(4-ethylphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
SMILESCCc1ccc(C2CNCCN2C(=O)c2cc([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C19H22N4O3/c1-3-14-4-6-15(7-5-14)18-12-20-8-9-22(18)19(24)17-10-16(23(25)26)11-21-13(17)2/h4-7,10-11,18,20H,3,8-9,12H2,1-2H3
InChIKeyAGQAGZIRBGBEQV-UHFFFAOYSA-N
XLogP2.65
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-(2-methoxyphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 120733983
[2-(4-ethylphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 120740326
5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-2-methyl-1H-pyridin-4-one
CID 120741559
(3-chloro-4-pyridinyl)-[2-(4-ethylphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120740616
[2-(4-ethylphenyl)piperazin-1-yl]-(6-fluoro-1H-benzimidazol-4-yl)methanone
CID 120740593
[2-(4-ethylphenyl)piperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 120740905
[2-(4-ethylphenyl)piperazin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 120741513
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride
CID 120740217
[2-(4-ethylphenyl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone;hydrochloride
CID 120741506
cyclopentyl-[2-(4-ethylphenyl)piperazin-1-yl]methanone
CID 120741701
[2-(4-ethylphenyl)piperazin-1-yl]-(1-ethylpyrazol-4-yl)methanone
CID 120740889
[2-(4-ethylphenyl)piperazin-1-yl]-(5-methylsulfanylfuran-2-yl)methanone;hydrochloride
CID 120741554

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone?
The IUPAC name of [2-(4-ethylphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone (CID 120740755) is [2-(4-ethylphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone.
What is the SMILES notation for [2-(4-ethylphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone?
The canonical SMILES for [2-(4-ethylphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone is CCc1ccc(C2CNCCN2C(=O)c2cc([N+](=O)[O-])cnc2C)cc1.
What is the InChIKey of [2-(4-ethylphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone?
The InChIKey is AGQAGZIRBGBEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-3-14-4-6-15(7-5-14)18-12-20-8-9-22(18)19(24)17-10-16(23(25)26)11-21-13(17)2/h4-7,10-11,18,20H,3,8-9,12H2,1-2H3.
What are the key properties of [2-(4-ethylphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone?
[2-(4-ethylphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone has a molecular weight of 354.41 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone is sourced from PubChem (CID 120740755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).