1-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium

C20H27N3O3+2 — CID 6981277

IUPAC1-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
SMILESCCOc1ccc(C[NH+]2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C20H25N3O3/c1-2-26-20-8-6-17(7-9-20)15-21-10-12-22(13-11-21)16-18-4-3-5-19(14-18)23(24)25/h3-9,14H,2,10-13,15-16H2,1H3/p+2
InChIKeyPSNZITHFEGRQJS-UHFFFAOYSA-P
MW357.45 g/mol
LogP0.48
Rot. Bonds7

About 1-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium

1-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium (PubChem CID 6981277) has the molecular formula C20H27N3O3+2 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
PubChem CID6981277
Molecular FormulaC20H27N3O3+2
Molecular Weight357.45 g/mol
Exact Mass357.20
IUPAC Name1-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
SMILESCCOc1ccc(C[NH+]2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C20H25N3O3/c1-2-26-20-8-6-17(7-9-20)15-21-10-12-22(13-11-21)16-18-4-3-5-19(14-18)23(24)25/h3-9,14H,2,10-13,15-16H2,1H3/p+2
InChIKeyPSNZITHFEGRQJS-UHFFFAOYSA-P
XLogP0.48
TPSA61.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(4-ethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium
CID 5064867
1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4755192
1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6983091
1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4172100
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
(R)-(4-ethoxyphenyl)-(3-nitrophenyl)methanol
CID 100803960
(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952
(4-ethoxyphenyl)-(3-nitrophenyl)methanamine
CID 70193824
1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7336674
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111275259

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium (CID 6981277) is 1-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium is CCOc1ccc(C[NH+]2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium?
The InChIKey is PSNZITHFEGRQJS-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H25N3O3/c1-2-26-20-8-6-17(7-9-20)15-21-10-12-22(13-11-21)16-18-4-3-5-19(14-18)23(24)25/h3-9,14H,2,10-13,15-16H2,1H3/p+2.
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium?
1-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium has a molecular weight of 357.45 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6981277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).