[4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone

C23H29N3O6 — CID 55742539

IUPAC[4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)cc(OCC)c1OCC
InChIInChI=1S/C23H29N3O6/c1-4-30-20-14-17(15-21(31-5-2)22(20)32-6-3)23(27)25-12-10-24(11-13-25)18-8-7-9-19(16-18)26(28)29/h7-9,14-16H,4-6,10-13H2,1-3H3
InChIKeyMTSITBVKRZRFHK-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.75
Rot. Bonds9

About [4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone

[4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone (PubChem CID 55742539) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is [4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
PubChem CID55742539
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name[4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)cc(OCC)c1OCC
InChIInChI=1S/C23H29N3O6/c1-4-30-20-14-17(15-21(31-5-2)22(20)32-6-3)23(27)25-12-10-24(11-13-25)18-8-7-9-19(16-18)26(28)29/h7-9,14-16H,4-6,10-13H2,1-3H3
InChIKeyMTSITBVKRZRFHK-UHFFFAOYSA-N
XLogP3.75
TPSA94.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3-chlorophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 1116272
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199641
2-[2-methoxy-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenoxy]-N-propan-2-ylacetamide
CID 55781175
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 707113
(2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119858407
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
[4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 133350750
(5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 47041945
(4-ethylpiperazin-1-yl)-(3,4,5-triethoxyphenyl)methanone
CID 4065244
2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one
CID 114327555
2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 55742604

Frequently Asked Questions

What is the IUPAC name of [4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
The IUPAC name of [4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone (CID 55742539) is [4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone.
What is the SMILES notation for [4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
The canonical SMILES for [4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone is CCOc1cc(C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)cc(OCC)c1OCC.
What is the InChIKey of [4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
The InChIKey is MTSITBVKRZRFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-4-30-20-14-17(15-21(31-5-2)22(20)32-6-3)23(27)25-12-10-24(11-13-25)18-8-7-9-19(16-18)26(28)29/h7-9,14-16H,4-6,10-13H2,1-3H3.
What are the key properties of [4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
[4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone has a molecular weight of 443.50 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone is sourced from PubChem (CID 55742539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).