1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium

C19H24N3O3+ — CID 6983091

IUPAC1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
SMILESCCOc1ccccc1N1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H23N3O3/c1-2-25-19-9-4-3-8-18(19)21-12-10-20(11-13-21)15-16-6-5-7-17(14-16)22(23)24/h3-9,14H,2,10-13,15H2,1H3/p+1
InChIKeyMEKQWPSAGAIWRK-UHFFFAOYSA-O
MW342.42 g/mol
LogP1.90
Rot. Bonds6

About 1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium

1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium (PubChem CID 6983091) has the molecular formula C19H24N3O3+ and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
PubChem CID6983091
Molecular FormulaC19H24N3O3+
Molecular Weight342.42 g/mol
Exact Mass342.18
IUPAC Name1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
SMILESCCOc1ccccc1N1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H23N3O3/c1-2-25-19-9-4-3-8-18(19)21-12-10-20(11-13-21)15-16-6-5-7-17(14-16)22(23)24/h3-9,14H,2,10-13,15H2,1H3/p+1
InChIKeyMEKQWPSAGAIWRK-UHFFFAOYSA-O
XLogP1.90
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6940003
1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium
CID 6975358
1-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981277
1-methyl-4-[2-[(3-nitrophenyl)methoxy]phenyl]piperazine
CID 67725452
2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate
CID 7440633
1-(2-methoxyphenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 6940048
1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4172100
1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791208
1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6939997
1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6968377
(Z)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 8691511

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium (CID 6983091) is 1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium is CCOc1ccccc1N1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium?
The InChIKey is MEKQWPSAGAIWRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3O3/c1-2-25-19-9-4-3-8-18(19)21-12-10-20(11-13-21)15-16-6-5-7-17(14-16)22(23)24/h3-9,14H,2,10-13,15H2,1H3/p+1.
What are the key properties of 1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium?
1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium has a molecular weight of 342.42 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 6983091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).