[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C21H26N3O6+ — CID 4754055

IUPAC[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H25N3O6/c1-28-18-12-16(13-19(29-2)20(18)30-3)21(25)23-10-8-22(9-11-23)14-15-4-6-17(7-5-15)24(26)27/h4-7,12-13H,8-11,14H2,1-3H3/p+1
InChIKeyVULUTERUVSESGM-UHFFFAOYSA-O
MW416.45 g/mol
LogP1.16
Rot. Bonds7

About [4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 4754055) has the molecular formula C21H26N3O6+ and a molecular weight of 416.45 g/mol. Its IUPAC name is [4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID4754055
Molecular FormulaC21H26N3O6+
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H25N3O6/c1-28-18-12-16(13-19(29-2)20(18)30-3)21(25)23-10-8-22(9-11-23)14-15-4-6-17(7-5-15)24(26)27/h4-7,12-13H,8-11,14H2,1-3H3/p+1
InChIKeyVULUTERUVSESGM-UHFFFAOYSA-O
XLogP1.16
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754056
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753930
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone
CID 2230762
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2010985
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
CID 28752
pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753894
(4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3684044
(4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 3296857
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211
5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 56772561

Frequently Asked Questions

What is the IUPAC name of [4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 4754055) is [4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)cc(OC)c1OC.
What is the InChIKey of [4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is VULUTERUVSESGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O6/c1-28-18-12-16(13-19(29-2)20(18)30-3)21(25)23-10-8-22(9-11-23)14-15-4-6-17(7-5-15)24(26)27/h4-7,12-13H,8-11,14H2,1-3H3/p+1.
What are the key properties of [4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 416.45 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 4754055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).