1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine

C19H23N3O2 — CID 787263

IUPAC1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
SMILESCc1ccccc1CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H23N3O2/c1-16-4-2-3-5-18(16)15-21-12-10-20(11-13-21)14-17-6-8-19(9-7-17)22(23)24/h2-9H,10-15H2,1H3
InChIKeyWGPDTSIPHAMUKM-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.22
Rot. Bonds5

About 1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine

1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine (PubChem CID 787263) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
PubChem CID787263
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
SMILESCc1ccccc1CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H23N3O2/c1-16-4-2-3-5-18(16)15-21-12-10-20(11-13-21)14-17-6-8-19(9-7-17)22(23)24/h2-9H,10-15H2,1H3
InChIKeyWGPDTSIPHAMUKM-UHFFFAOYSA-N
XLogP3.22
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
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'}

Analyze 1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine 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

1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367306
1-[(3-methyl-2-pyridinyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 165434165
1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791416
3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 23507712
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19325635
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-nitrobenzamide
CID 55753843
1-[(4-ethylphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 90483325
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
1-[(4-ethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine
CID 883444
1-[(4-methoxyphenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 9130212
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine (CID 787263) is 1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine is Cc1ccccc1CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine?
The InChIKey is WGPDTSIPHAMUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-16-4-2-3-5-18(16)15-21-12-10-20(11-13-21)14-17-6-8-19(9-7-17)22(23)24/h2-9H,10-15H2,1H3.
What are the key properties of 1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine?
1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine has a molecular weight of 325.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 787263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).