1-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-(oxetan-3-yl)piperazine

C20H29N3O6 — CID 118187920

IUPAC1-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-(oxetan-3-yl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(C3COC3)CC2)c(OCCOC2CCCCO2)c1
InChIInChI=1S/C20H29N3O6/c24-23(25)16-4-5-18(22-8-6-21(7-9-22)17-14-26-15-17)19(13-16)27-11-12-29-20-3-1-2-10-28-20/h4-5,13,17,20H,1-3,6-12,14-15H2
InChIKeyDMJNLPHLYGWAQI-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.04
Rot. Bonds8

About 1-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-(oxetan-3-yl)piperazine

1-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-(oxetan-3-yl)piperazine (PubChem CID 118187920) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-(oxetan-3-yl)piperazine.

Molecular Properties

Compound Name1-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-(oxetan-3-yl)piperazine
PubChem CID118187920
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Name1-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-(oxetan-3-yl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(C3COC3)CC2)c(OCCOC2CCCCO2)c1
InChIInChI=1S/C20H29N3O6/c24-23(25)16-4-5-18(22-8-6-21(7-9-22)17-14-26-15-17)19(13-16)27-11-12-29-20-3-1-2-10-28-20/h4-5,13,17,20H,1-3,6-12,14-15H2
InChIKeyDMJNLPHLYGWAQI-UHFFFAOYSA-N
XLogP2.04
TPSA86.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]piperazine
CID 167514034
1-(4-nitro-2-propoxyphenyl)-4-(oxetan-3-yl)piperazine
CID 118185265
1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine
CID 171547404
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
(2S)-1-[2-fluoro-4-nitro-6-[2-(oxan-2-yloxy)ethoxy]phenyl]-2,4-dimethylpiperazine
CID 167514000
2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline
CID 125143099
ethane;3-nitro-9-[2-(oxan-2-yloxy)ethyl]carbazole
CID 145023696
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
2-[(2-fluoro-5-nitrophenyl)methoxy]oxane
CID 22179631
2-[(3-nitrophenyl)methoxy]oxane
CID 10955574
2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-nitrobenzaldehyde
CID 122652817
4-[5-bromo-2-[2-(oxan-2-yloxy)ethoxy]-3-pyridinyl]morpholine
CID 118938869

Frequently Asked Questions

What is the IUPAC name of 1-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-(oxetan-3-yl)piperazine?
The IUPAC name of 1-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-(oxetan-3-yl)piperazine (CID 118187920) is 1-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-(oxetan-3-yl)piperazine.
What is the SMILES notation for 1-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-(oxetan-3-yl)piperazine?
The canonical SMILES for 1-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-(oxetan-3-yl)piperazine is O=[N+]([O-])c1ccc(N2CCN(C3COC3)CC2)c(OCCOC2CCCCO2)c1.
What is the InChIKey of 1-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-(oxetan-3-yl)piperazine?
The InChIKey is DMJNLPHLYGWAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6/c24-23(25)16-4-5-18(22-8-6-21(7-9-22)17-14-26-15-17)19(13-16)27-11-12-29-20-3-1-2-10-28-20/h4-5,13,17,20H,1-3,6-12,14-15H2.
What are the key properties of 1-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-(oxetan-3-yl)piperazine?
1-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-(oxetan-3-yl)piperazine has a molecular weight of 407.47 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-(oxetan-3-yl)piperazine is sourced from PubChem (CID 118187920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).