[4-(4,5-diethoxy-2-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone

C19H27N3O6 — CID 119032155

IUPAC[4-(4,5-diethoxy-2-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESCCOc1cc(N2CCN(C(=O)C3CCCO3)CC2)c([N+](=O)[O-])cc1OCC
InChIInChI=1S/C19H27N3O6/c1-3-26-17-12-14(15(22(24)25)13-18(17)27-4-2)20-7-9-21(10-8-20)19(23)16-6-5-11-28-16/h12-13,16H,3-11H2,1-2H3
InChIKeyHUBNTRLJXULROB-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.22
Rot. Bonds7

About [4-(4,5-diethoxy-2-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone

[4-(4,5-diethoxy-2-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 119032155) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is [4-(4,5-diethoxy-2-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-(4,5-diethoxy-2-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID119032155
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name[4-(4,5-diethoxy-2-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESCCOc1cc(N2CCN(C(=O)C3CCCO3)CC2)c([N+](=O)[O-])cc1OCC
InChIInChI=1S/C19H27N3O6/c1-3-26-17-12-14(15(22(24)25)13-18(17)27-4-2)20-7-9-21(10-8-20)19(23)16-6-5-11-28-16/h12-13,16H,3-11H2,1-2H3
InChIKeyHUBNTRLJXULROB-UHFFFAOYSA-N
XLogP2.22
TPSA94.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55346931
5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile
CID 7761304
[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 8933055
[4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2861887
2-(4-ethoxyphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 108536689
[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 82533904
[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95320672
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 27808445
[4-(2-methylphenyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 27233042
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301616
[4-(2,4-dichlorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 113080191
oxolan-2-yl-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]methanone
CID 113076272

Frequently Asked Questions

What is the IUPAC name of [4-(4,5-diethoxy-2-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-(4,5-diethoxy-2-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone (CID 119032155) is [4-(4,5-diethoxy-2-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-(4,5-diethoxy-2-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-(4,5-diethoxy-2-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone is CCOc1cc(N2CCN(C(=O)C3CCCO3)CC2)c([N+](=O)[O-])cc1OCC.
What is the InChIKey of [4-(4,5-diethoxy-2-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is HUBNTRLJXULROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-3-26-17-12-14(15(22(24)25)13-18(17)27-4-2)20-7-9-21(10-8-20)19(23)16-6-5-11-28-16/h12-13,16H,3-11H2,1-2H3.
What are the key properties of [4-(4,5-diethoxy-2-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-(4,5-diethoxy-2-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 393.44 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,5-diethoxy-2-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 119032155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).