azanium 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-nitrobenzoate

C18H22N4O5 — CID 24812703

IUPACazanium 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-nitrobenzoate
SMILESCOc1ccccc1N1CCN(c2ccc([N+](=O)[O-])c(C(=O)[O-])c2)CC1.[NH4+]
InChIInChI=1S/C18H19N3O5.H3N/c1-26-17-5-3-2-4-16(17)20-10-8-19(9-11-20)13-6-7-15(21(24)25)14(12-13)18(22)23;/h2-7,12H,8-11H2,1H3,(H,22,23);1H3
InChIKeyZLHOZWDOKNBSGW-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.67
Rot. Bonds5

About azanium 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-nitrobenzoate

azanium 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-nitrobenzoate (PubChem CID 24812703) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is azanium 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-nitrobenzoate.

Molecular Properties

Compound Nameazanium 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-nitrobenzoate
PubChem CID24812703
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Nameazanium 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-nitrobenzoate
SMILESCOc1ccccc1N1CCN(c2ccc([N+](=O)[O-])c(C(=O)[O-])c2)CC1.[NH4+]
InChIInChI=1S/C18H19N3O5.H3N/c1-26-17-5-3-2-4-16(17)20-10-8-19(9-11-20)13-6-7-15(21(24)25)14(12-13)18(22)23;/h2-7,12H,8-11H2,1H3,(H,22,23);1H3
InChIKeyZLHOZWDOKNBSGW-UHFFFAOYSA-N
XLogP1.67
TPSA135.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.67
H-Bond Donors ≤ 51
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

azanium 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-nitrobenzoate
CID 132797537
2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 110452691
ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 133360841
[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5187660
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312
1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 11419230
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]acetamide
CID 44590474
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42185128
methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 36589739
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 2902474
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089

Frequently Asked Questions

What is the IUPAC name of azanium 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-nitrobenzoate?
The IUPAC name of azanium 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-nitrobenzoate (CID 24812703) is azanium 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-nitrobenzoate.
What is the SMILES notation for azanium 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-nitrobenzoate?
The canonical SMILES for azanium 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-nitrobenzoate is COc1ccccc1N1CCN(c2ccc([N+](=O)[O-])c(C(=O)[O-])c2)CC1.[NH4+].
What is the InChIKey of azanium 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-nitrobenzoate?
The InChIKey is ZLHOZWDOKNBSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5.H3N/c1-26-17-5-3-2-4-16(17)20-10-8-19(9-11-20)13-6-7-15(21(24)25)14(12-13)18(22)23;/h2-7,12H,8-11H2,1H3,(H,22,23);1H3.
What are the key properties of azanium 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-nitrobenzoate?
azanium 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-nitrobenzoate has a molecular weight of 374.40 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-nitrobenzoate is sourced from PubChem (CID 24812703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).