1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine

C20H25N3O4 — CID 1126176

IUPAC1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(OC)c(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C20H25N3O4/c1-26-19-7-8-20(27-2)17(13-19)15-22-11-9-21(10-12-22)14-16-3-5-18(6-4-16)23(24)25/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyKJJAGWYTCOJMBK-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.93
Rot. Bonds7

About 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine

1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine (PubChem CID 1126176) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
PubChem CID1126176
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(OC)c(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C20H25N3O4/c1-26-19-7-8-20(27-2)17(13-19)15-22-11-9-21(10-12-22)14-16-3-5-18(6-4-16)23(24)25/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyKJJAGWYTCOJMBK-UHFFFAOYSA-N
XLogP2.93
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(2,5-dimethoxyphenyl)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

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine (CID 1126176) is 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine is COc1ccc(OC)c(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine?
The InChIKey is KJJAGWYTCOJMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-26-19-7-8-20(27-2)17(13-19)15-22-11-9-21(10-12-22)14-16-3-5-18(6-4-16)23(24)25/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine?
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine has a molecular weight of 371.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 1126176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).