2-(3-methoxyphenyl)-1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]ethanone

C19H22N4O4 — CID 133328889

IUPAC2-(3-methoxyphenyl)-1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCN(c3cc(C)c([N+](=O)[O-])cn3)CC2)c1
InChIInChI=1S/C19H22N4O4/c1-14-10-18(20-13-17(14)23(25)26)21-6-8-22(9-7-21)19(24)12-15-4-3-5-16(11-15)27-2/h3-5,10-11,13H,6-9,12H2,1-2H3
InChIKeyQZTJXHYBABGKEN-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.20
Rot. Bonds5

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

2-(3-methoxyphenyl)-1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]ethanone (PubChem CID 133328889) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]ethanone
PubChem CID133328889
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name2-(3-methoxyphenyl)-1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCN(c3cc(C)c([N+](=O)[O-])cn3)CC2)c1
InChIInChI=1S/C19H22N4O4/c1-14-10-18(20-13-17(14)23(25)26)21-6-8-22(9-7-21)19(24)12-15-4-3-5-16(11-15)27-2/h3-5,10-11,13H,6-9,12H2,1-2H3
InChIKeyQZTJXHYBABGKEN-UHFFFAOYSA-N
XLogP2.20
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.20
H-Bond Donors ≤ 50
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

2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 4878382
1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 75431404
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
2-(3-methoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9153668
2-(3-methoxyphenyl)-1-[6-[(4-methyl-5-nitro-2-pyridinyl)amino]-2,3-dihydroindol-1-yl]ethanone
CID 133343699
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 9372643
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817966
3-(3-methoxyphenyl)-1-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 50840944
N-tert-butyl-4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carboxamide
CID 110811014
3-methoxy-N-[6-[4-(2-phenylacetyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 46053043
2-(3-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]piperazin-1-yl]ethanone;hydrochloride
CID 119754913

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]ethanone (CID 133328889) is 2-(3-methoxyphenyl)-1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]ethanone is COc1cccc(CC(=O)N2CCN(c3cc(C)c([N+](=O)[O-])cn3)CC2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]ethanone?
The InChIKey is QZTJXHYBABGKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-14-10-18(20-13-17(14)23(25)26)21-6-8-22(9-7-21)19(24)12-15-4-3-5-16(11-15)27-2/h3-5,10-11,13H,6-9,12H2,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]ethanone?
2-(3-methoxyphenyl)-1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]ethanone has a molecular weight of 370.41 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 133328889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).