1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine

C16H25N5O2 — CID 2888142

IUPAC1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(N3CCN(C)CC3)c2)CC1
InChIInChI=1S/C16H25N5O2/c1-17-5-9-19(10-6-17)14-3-4-15(21(22)23)16(13-14)20-11-7-18(2)8-12-20/h3-4,13H,5-12H2,1-2H3
InChIKeyBZCSIEQDYKERSB-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.10
Rot. Bonds3

About 1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine

1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine (PubChem CID 2888142) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
PubChem CID2888142
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(N3CCN(C)CC3)c2)CC1
InChIInChI=1S/C16H25N5O2/c1-17-5-9-19(10-6-17)14-3-4-15(21(22)23)16(13-14)20-11-7-18(2)8-12-20/h3-4,13H,5-12H2,1-2H3
InChIKeyBZCSIEQDYKERSB-UHFFFAOYSA-N
XLogP1.10
TPSA56.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.10
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'}

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Related Compounds

1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine
CID 2915495
1-(5-fluoro-2-nitrophenyl)piperidine;4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline
CID 69351649
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol
CID 114057772
1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine
CID 176669342
4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
CID 166791983
5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
CID 115500909
4-[5-(4-methylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine
CID 2866183
4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride
CID 86643841
2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde
CID 87381804
4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile
CID 4285583

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine?
The IUPAC name of 1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine (CID 2888142) is 1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine.
What is the SMILES notation for 1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine?
The canonical SMILES for 1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine is CN1CCN(c2ccc([N+](=O)[O-])c(N3CCN(C)CC3)c2)CC1.
What is the InChIKey of 1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine?
The InChIKey is BZCSIEQDYKERSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-17-5-9-19(10-6-17)14-3-4-15(21(22)23)16(13-14)20-11-7-18(2)8-12-20/h3-4,13H,5-12H2,1-2H3.
What are the key properties of 1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine?
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine has a molecular weight of 319.41 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine is sourced from PubChem (CID 2888142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).