4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline

C20H26N4O3 — CID 166400942

IUPAC4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
SMILESCNc1ccc(CN2CCN(Cc3cccc(OC)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H26N4O3/c1-21-19-7-6-17(13-20(19)24(25)26)15-23-10-8-22(9-11-23)14-16-4-3-5-18(12-16)27-2/h3-7,12-13,21H,8-11,14-15H2,1-2H3
InChIKeyHMEZVIGQCUGLCZ-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.96
Rot. Bonds7

About 4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline

4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline (PubChem CID 166400942) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
PubChem CID166400942
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
SMILESCNc1ccc(CN2CCN(Cc3cccc(OC)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H26N4O3/c1-21-19-7-6-17(13-20(19)24(25)26)15-23-10-8-22(9-11-23)14-16-4-3-5-18(12-16)27-2/h3-7,12-13,21H,8-11,14-15H2,1-2H3
InChIKeyHMEZVIGQCUGLCZ-UHFFFAOYSA-N
XLogP2.96
TPSA70.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.96
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-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline 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-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 62183827
4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
CID 84593954
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline
CID 79184018
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
CID 166400929
N-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
CID 63633903
2-(4-benzylpiperazin-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2978109
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452
5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline
CID 56979941

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline?
The IUPAC name of 4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline (CID 166400942) is 4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline?
The canonical SMILES for 4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline is CNc1ccc(CN2CCN(Cc3cccc(OC)c3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline?
The InChIKey is HMEZVIGQCUGLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-21-19-7-6-17(13-20(19)24(25)26)15-23-10-8-22(9-11-23)14-16-4-3-5-18(12-16)27-2/h3-7,12-13,21H,8-11,14-15H2,1-2H3.
What are the key properties of 4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline?
4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline has a molecular weight of 370.45 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline is sourced from PubChem (CID 166400942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).