[3-methyl-4-(4-octylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene

C25H35N5O2 — CID 101069106

IUPAC[3-methyl-4-(4-octylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
SMILESCCCCCCCCN1CCN(c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2C)CC1
InChIInChI=1S/C25H35N5O2/c1-3-4-5-6-7-8-15-28-16-18-29(19-17-28)25-14-11-23(20-21(25)2)27-26-22-9-12-24(13-10-22)30(31)32/h9-14,20H,3-8,15-19H2,1-2H3/b27-26+
InChIKeyRWSMUHZDOMBRKM-CYYJNZCTSA-N
MW437.59 g/mol
LogP6.80
Rot. Bonds11

About [3-methyl-4-(4-octylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene

[3-methyl-4-(4-octylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene (PubChem CID 101069106) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is [3-methyl-4-(4-octylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene.

Molecular Properties

Compound Name[3-methyl-4-(4-octylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
PubChem CID101069106
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name[3-methyl-4-(4-octylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
SMILESCCCCCCCCN1CCN(c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2C)CC1
InChIInChI=1S/C25H35N5O2/c1-3-4-5-6-7-8-15-28-16-18-29(19-17-28)25-14-11-23(20-21(25)2)27-26-22-9-12-24(13-10-22)30(31)32/h9-14,20H,3-8,15-19H2,1-2H3/b27-26+
InChIKeyRWSMUHZDOMBRKM-CYYJNZCTSA-N
XLogP6.80
TPSA74.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

[2,3-difluoro-4-(4-heptylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 101069119
[2,6-difluoro-4-(4-hexylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 101069122
[2-fluoro-4-(4-pentylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 101069125
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide
CID 27050616
(1-methyl-2,3-dihydroindol-5-yl)-(4-nitrophenyl)diazene
CID 101076082
2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
CID 62824502
3-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 47091000
(4-butylsulfanylphenyl)-(4-nitrophenyl)diazene
CID 134880152
N-hexyl-N-methyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 71322282
1-(2-methoxy-5-nitrophenyl)-4-propylpiperazine
CID 167339797
1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine
CID 70571438
1-(2,4-difluorophenyl)-4-hexylpiperazine
CID 59254947

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-octylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene?
The IUPAC name of [3-methyl-4-(4-octylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene (CID 101069106) is [3-methyl-4-(4-octylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene.
What is the SMILES notation for [3-methyl-4-(4-octylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene?
The canonical SMILES for [3-methyl-4-(4-octylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene is CCCCCCCCN1CCN(c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2C)CC1.
What is the InChIKey of [3-methyl-4-(4-octylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene?
The InChIKey is RWSMUHZDOMBRKM-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-3-4-5-6-7-8-15-28-16-18-29(19-17-28)25-14-11-23(20-21(25)2)27-26-22-9-12-24(13-10-22)30(31)32/h9-14,20H,3-8,15-19H2,1-2H3/b27-26+.
What are the key properties of [3-methyl-4-(4-octylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene?
[3-methyl-4-(4-octylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene has a molecular weight of 437.59 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-octylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene is sourced from PubChem (CID 101069106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).