1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium

C20H26N3O3+ — CID 7060345

IUPAC1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
SMILESCOc1cc(C)c(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1C
InChIInChI=1S/C20H25N3O3/c1-15-13-20(26-3)16(2)12-17(15)14-21-8-10-22(11-9-21)18-4-6-19(7-5-18)23(24)25/h4-7,12-13H,8-11,14H2,1-3H3/p+1
InChIKeyMWVCDUNVZBPCBL-UHFFFAOYSA-O
MW356.45 g/mol
LogP2.13
Rot. Bonds5

About 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium

1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium (PubChem CID 7060345) has the molecular formula C20H26N3O3+ and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
PubChem CID7060345
Molecular FormulaC20H26N3O3+
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
SMILESCOc1cc(C)c(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1C
InChIInChI=1S/C20H25N3O3/c1-15-13-20(26-3)16(2)12-17(15)14-21-8-10-22(11-9-21)18-4-6-19(7-5-18)23(24)25/h4-7,12-13H,8-11,14H2,1-3H3/p+1
InChIKeyMWVCDUNVZBPCBL-UHFFFAOYSA-O
XLogP2.13
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium 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

1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7060329
1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7744798
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423
1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 8590676
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine
CID 19032451
1-(4-nitrophenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 7060341
2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 8590734
2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate
CID 7440633
1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 6944369
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7939536

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium?
The IUPAC name of 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium (CID 7060345) is 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium?
The canonical SMILES for 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium is COc1cc(C)c(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1C.
What is the InChIKey of 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium?
The InChIKey is MWVCDUNVZBPCBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O3/c1-15-13-20(26-3)16(2)12-17(15)14-21-8-10-22(11-9-21)18-4-6-19(7-5-18)23(24)25/h4-7,12-13H,8-11,14H2,1-3H3/p+1.
What are the key properties of 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium?
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium has a molecular weight of 356.45 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium is sourced from PubChem (CID 7060345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).