3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one

C14H20N4O3 — CID 61260337

IUPAC3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one
SMILESCC(N)CC(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H20N4O3/c1-11(15)9-14(19)17-7-5-16(6-8-17)12-3-2-4-13(10-12)18(20)21/h2-4,10-11H,5-9,15H2,1H3
InChIKeyQPQZREQKAFIKHV-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.98
Rot. Bonds4

About 3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one

3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one (PubChem CID 61260337) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one
PubChem CID61260337
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one
SMILESCC(N)CC(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H20N4O3/c1-11(15)9-14(19)17-7-5-16(6-8-17)12-3-2-4-13(10-12)18(20)21/h2-4,10-11H,5-9,15H2,1H3
InChIKeyQPQZREQKAFIKHV-UHFFFAOYSA-N
XLogP0.98
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.98
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-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
(2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119858407
3-amino-1-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 60835678
7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride
CID 119858319
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
2-amino-2-(4-methylphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 120669832
2-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119858335
(1-aminocyclopentyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119858355
1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine
CID 55215914
1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone
CID 119858368
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 94179180

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one (CID 61260337) is 3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one is CC(N)CC(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one?
The InChIKey is QPQZREQKAFIKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-11(15)9-14(19)17-7-5-16(6-8-17)12-3-2-4-13(10-12)18(20)21/h2-4,10-11H,5-9,15H2,1H3.
What are the key properties of 3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one?
3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one has a molecular weight of 292.34 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 61260337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).