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

C18H22N4O5 — CID 132797537

IUPACazanium 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-nitrobenzoate
SMILESCOc1ccccc1N1CCN(c2ccc([N+](=O)[O-])cc2C(=O)[O-])CC1.[NH4+]
InChIInChI=1S/C18H19N3O5.H3N/c1-26-17-5-3-2-4-16(17)20-10-8-19(9-11-20)15-7-6-13(21(24)25)12-14(15)18(22)23;/h2-7,12H,8-11H2,1H3,(H,22,23);1H3
InChIKeyCRHOGDWLWRESFS-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.67
Rot. Bonds5

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

azanium 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-nitrobenzoate (PubChem CID 132797537) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is azanium 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-nitrobenzoate.

Molecular Properties

Compound Nameazanium 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-nitrobenzoate
PubChem CID132797537
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Nameazanium 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-nitrobenzoate
SMILESCOc1ccccc1N1CCN(c2ccc([N+](=O)[O-])cc2C(=O)[O-])CC1.[NH4+]
InChIInChI=1S/C18H19N3O5.H3N/c1-26-17-5-3-2-4-16(17)20-10-8-19(9-11-20)15-7-6-13(21(24)25)12-14(15)18(22)23;/h2-7,12H,8-11H2,1H3,(H,22,23);1H3
InChIKeyCRHOGDWLWRESFS-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azanium 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-nitrobenzoate
CID 24812703
[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5187660
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87020700
N-butan-2-yl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-nitrobenzoyl)amino]benzamide
CID 42755713
1-(2-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1087313
4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid
CID 90110418
2-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
CID 2965786
2-methoxy-4-nitrobenzoate
CID 6995516
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 33397551
[2-(2-methoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 4829003
5-[(2-chloro-4-nitrobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide
CID 5109465
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)triazol-4-yl]methanone
CID 70688069

Frequently Asked Questions

What is the IUPAC name of azanium 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-nitrobenzoate?
The IUPAC name of azanium 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-nitrobenzoate (CID 132797537) is azanium 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-nitrobenzoate.
What is the SMILES notation for azanium 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-nitrobenzoate?
The canonical SMILES for azanium 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-nitrobenzoate is COc1ccccc1N1CCN(c2ccc([N+](=O)[O-])cc2C(=O)[O-])CC1.[NH4+].
What is the InChIKey of azanium 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-nitrobenzoate?
The InChIKey is CRHOGDWLWRESFS-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)15-7-6-13(21(24)25)12-14(15)18(22)23;/h2-7,12H,8-11H2,1H3,(H,22,23);1H3.
What are the key properties of azanium 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-nitrobenzoate?
azanium 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-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 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-nitrobenzoate is sourced from PubChem (CID 132797537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).