[4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone

C17H22N4O4 — CID 119332733

IUPAC[4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)C2CCCCN2)CC1
InChIInChI=1S/C17H22N4O4/c22-16(13-4-6-14(7-5-13)21(24)25)19-9-11-20(12-10-19)17(23)15-3-1-2-8-18-15/h4-7,15,18H,1-3,8-12H2
InChIKeyLTXAHDAZDKAWEZ-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.02
Rot. Bonds3

About [4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone

[4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone (PubChem CID 119332733) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is [4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone.

Molecular Properties

Compound Name[4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone
PubChem CID119332733
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name[4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)C2CCCCN2)CC1
InChIInChI=1S/C17H22N4O4/c22-16(13-4-6-14(7-5-13)21(24)25)19-9-11-20(12-10-19)17(23)15-3-1-2-8-18-15/h4-7,15,18H,1-3,8-12H2
InChIKeyLTXAHDAZDKAWEZ-UHFFFAOYSA-N
XLogP1.02
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.02
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

[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[4-(4-methoxybenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119281944
[4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119332740
[4-(3-chlorobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119278834
[4-(3-fluorobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119282032
[(2R,3S)-2-methylmorpholin-3-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone
CID 120934606
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
[4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 787175
2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 51165773
(3-aminocyclopentyl)-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119799606
[(2S)-pyrrolidin-2-yl]-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119298898

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone?
The IUPAC name of [4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone (CID 119332733) is [4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone.
What is the SMILES notation for [4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone?
The canonical SMILES for [4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)C2CCCCN2)CC1.
What is the InChIKey of [4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone?
The InChIKey is LTXAHDAZDKAWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c22-16(13-4-6-14(7-5-13)21(24)25)19-9-11-20(12-10-19)17(23)15-3-1-2-8-18-15/h4-7,15,18H,1-3,8-12H2.
What are the key properties of [4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone?
[4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone has a molecular weight of 346.39 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone is sourced from PubChem (CID 119332733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).