1-[(2-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine-1,4-diium

C20H27N3O2+2 — CID 8596307

IUPAC1-[(2-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine-1,4-diium
SMILESCc1ccccc1C[NH+]1CC[NH+]([C@@H](C)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H25N3O2/c1-16-6-3-4-7-19(16)15-21-10-12-22(13-11-21)17(2)18-8-5-9-20(14-18)23(24)25/h3-9,14,17H,10-13,15H2,1-2H3/p+2/t17-/m0/s1
InChIKeyOPGIFOKSAKMBHA-KRWDZBQOSA-P
MW341.46 g/mol
LogP0.95
Rot. Bonds5

About 1-[(2-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine-1,4-diium

1-[(2-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine-1,4-diium (PubChem CID 8596307) has the molecular formula C20H27N3O2+2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine-1,4-diium
PubChem CID8596307
Molecular FormulaC20H27N3O2+2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-[(2-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine-1,4-diium
SMILESCc1ccccc1C[NH+]1CC[NH+]([C@@H](C)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H25N3O2/c1-16-6-3-4-7-19(16)15-21-10-12-22(13-11-21)17(2)18-8-5-9-20(14-18)23(24)25/h3-9,14,17H,10-13,15H2,1-2H3/p+2/t17-/m0/s1
InChIKeyOPGIFOKSAKMBHA-KRWDZBQOSA-P
XLogP0.95
TPSA52.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(2-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine-1,4-diium 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-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4172100
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
1-[(1R)-1-(3-nitrophenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8689639
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
1-[(2S)-butan-2-yl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium
CID 6935093
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 4744297
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981606
1,3-dinitrobenzene;2-propan-2-yloxypropane;1,2-xylene
CID 174567098
1-[1-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-(3-nitrophenyl)ethoxy]ethyl]-3-nitrobenzene
CID 139807960
(Z)-1-(2-methylphenyl)-N-[(1S)-1-(3-nitrophenyl)ethoxy]methanimine
CID 9354560

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine-1,4-diium?
The IUPAC name of 1-[(2-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine-1,4-diium (CID 8596307) is 1-[(2-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine-1,4-diium is Cc1ccccc1C[NH+]1CC[NH+]([C@@H](C)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine-1,4-diium?
The InChIKey is OPGIFOKSAKMBHA-KRWDZBQOSA-P. The full InChI is InChI=1S/C20H25N3O2/c1-16-6-3-4-7-19(16)15-21-10-12-22(13-11-21)17(2)18-8-5-9-20(14-18)23(24)25/h3-9,14,17H,10-13,15H2,1-2H3/p+2/t17-/m0/s1.
What are the key properties of 1-[(2-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine-1,4-diium?
1-[(2-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine-1,4-diium has a molecular weight of 341.46 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine-1,4-diium is sourced from PubChem (CID 8596307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).