4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol

C20H25N3O4 — CID 1376832

IUPAC4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc(CN2CCN(c3cccc(C)c3C)CC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H25N3O4/c1-14-5-4-6-17(15(14)2)22-9-7-21(8-10-22)13-16-11-18(23(25)26)20(24)19(12-16)27-3/h4-6,11-12,24H,7-10,13H2,1-3H3
InChIKeyOFPZQUYTOADUGC-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.25
Rot. Bonds5

About 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol

4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol (PubChem CID 1376832) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol
PubChem CID1376832
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc(CN2CCN(c3cccc(C)c3C)CC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H25N3O4/c1-14-5-4-6-17(15(14)2)22-9-7-21(8-10-22)13-16-11-18(23(25)26)20(24)19(12-16)27-3/h4-6,11-12,24H,7-10,13H2,1-3H3
InChIKeyOFPZQUYTOADUGC-UHFFFAOYSA-N
XLogP3.25
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
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 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol 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 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol?
The IUPAC name of 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol (CID 1376832) is 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol is COc1cc(CN2CCN(c3cccc(C)c3C)CC2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol?
The InChIKey is OFPZQUYTOADUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-14-5-4-6-17(15(14)2)22-9-7-21(8-10-22)13-16-11-18(23(25)26)20(24)19(12-16)27-3/h4-6,11-12,24H,7-10,13H2,1-3H3.
What are the key properties of 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol?
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol has a molecular weight of 371.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol is sourced from PubChem (CID 1376832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).