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

C18H22N3O3+ — CID 6928608

IUPAC1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
SMILESCOc1ccccc1N1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H21N3O3/c1-24-18-8-3-2-7-17(18)20-11-9-19(10-12-20)14-15-5-4-6-16(13-15)21(22)23/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyUJGZZEUCLNQJRT-UHFFFAOYSA-O
MW328.39 g/mol
LogP1.51
Rot. Bonds5

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

1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium (PubChem CID 6928608) has the molecular formula C18H22N3O3+ and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
PubChem CID6928608
Molecular FormulaC18H22N3O3+
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
SMILESCOc1ccccc1N1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H21N3O3/c1-24-18-8-3-2-7-17(18)20-11-9-19(10-12-20)14-15-5-4-6-16(13-15)21(22)23/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyUJGZZEUCLNQJRT-UHFFFAOYSA-O
XLogP1.51
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.51
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-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6983091
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-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6968377
1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4172100
methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8687208
1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687689
4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate
CID 6983014
methyl 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6926435
1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6939997

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium (CID 6928608) is 1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium is COc1ccccc1N1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium?
The InChIKey is UJGZZEUCLNQJRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O3/c1-24-18-8-3-2-7-17(18)20-11-9-19(10-12-20)14-15-5-4-6-16(13-15)21(22)23/h2-8,13H,9-12,14H2,1H3/p+1.
What are the key properties of 1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium?
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium has a molecular weight of 328.39 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 6928608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).