2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone

C13H18N4O3 — CID 61259786

IUPAC2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
SMILESCNCC(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H18N4O3/c1-14-10-13(18)16-7-5-15(6-8-16)11-3-2-4-12(9-11)17(19)20/h2-4,9,14H,5-8,10H2,1H3
InChIKeyLFONBMXWDLDDQL-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.46
Rot. Bonds4

About 2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone

2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 61259786) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID61259786
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
SMILESCNCC(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H18N4O3/c1-14-10-13(18)16-7-5-15(6-8-16)11-3-2-4-12(9-11)17(19)20/h2-4,9,14H,5-8,10H2,1H3
InChIKeyLFONBMXWDLDDQL-UHFFFAOYSA-N
XLogP0.46
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.46
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

3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one
CID 61260337
1-[4-(3-hydroxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703395
N-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 55742947
2-(4-bromophenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 55742672
2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one
CID 114327555
7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride
CID 119858319
2-methyl-N-[3-[4-(3-nitrophenyl)piperazin-1-yl]-3-oxopropyl]cyclopropane-1-carboxamide
CID 47041980
(1-aminocyclopentyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119858355
1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone
CID 119858368
(2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119858407
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 94179180
2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 55742604

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone (CID 61259786) is 2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone is CNCC(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is LFONBMXWDLDDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-14-10-13(18)16-7-5-15(6-8-16)11-3-2-4-12(9-11)17(19)20/h2-4,9,14H,5-8,10H2,1H3.
What are the key properties of 2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone?
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 278.31 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 61259786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).