1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone

C17H24N4O3 — CID 119858368

IUPAC1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone
SMILESO=C(CC1CCNCC1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H24N4O3/c22-17(12-14-4-6-18-7-5-14)20-10-8-19(9-11-20)15-2-1-3-16(13-15)21(23)24/h1-3,13-14,18H,4-12H2
InChIKeyDHZRBXGGGNBESN-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.63
Rot. Bonds4

About 1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone

1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone (PubChem CID 119858368) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone
PubChem CID119858368
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone
SMILESO=C(CC1CCNCC1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H24N4O3/c22-17(12-14-4-6-18-7-5-14)20-10-8-19(9-11-20)15-2-1-3-16(13-15)21(23)24/h1-3,13-14,18H,4-12H2
InChIKeyDHZRBXGGGNBESN-UHFFFAOYSA-N
XLogP1.63
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.63
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-morpholin-2-yl-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 119858383
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 94179180
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone;hydrochloride
CID 119681356
1-(3-nitrophenyl)piperazine
CID 2760216
1-(3-nitrophenyl)piperazine;hydrochloride
CID 2760215
2-(4-bromophenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 55742672
[4-(3-nitrophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119858316
3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one
CID 61260337
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone
CID 119843563
7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride
CID 119858319
4-[4-(2-piperidin-4-ylacetyl)piperazin-1-yl]benzonitrile
CID 167961946

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone?
The IUPAC name of 1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone (CID 119858368) is 1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone.
What is the SMILES notation for 1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone?
The canonical SMILES for 1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone is O=C(CC1CCNCC1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone?
The InChIKey is DHZRBXGGGNBESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c22-17(12-14-4-6-18-7-5-14)20-10-8-19(9-11-20)15-2-1-3-16(13-15)21(23)24/h1-3,13-14,18H,4-12H2.
What are the key properties of 1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone?
1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone has a molecular weight of 332.40 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 119858368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).