1-methyl-4-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]piperazine

C18H27N3O5 — CID 167514034

IUPAC1-methyl-4-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]piperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2OCCOC2CCCCO2)CC1
InChIInChI=1S/C18H27N3O5/c1-19-7-9-20(10-8-19)16-6-5-15(21(22)23)14-17(16)24-12-13-26-18-4-2-3-11-25-18/h5-6,14,18H,2-4,7-13H2,1H3
InChIKeyXPKSNXNPBFOUAC-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.27
Rot. Bonds7

About 1-methyl-4-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]piperazine

1-methyl-4-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]piperazine (PubChem CID 167514034) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-methyl-4-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]piperazine
PubChem CID167514034
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name1-methyl-4-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]piperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2OCCOC2CCCCO2)CC1
InChIInChI=1S/C18H27N3O5/c1-19-7-9-20(10-8-19)16-6-5-15(21(22)23)14-17(16)24-12-13-26-18-4-2-3-11-25-18/h5-6,14,18H,2-4,7-13H2,1H3
InChIKeyXPKSNXNPBFOUAC-UHFFFAOYSA-N
XLogP2.27
TPSA77.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-(oxetan-3-yl)piperazine
CID 118187920
1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine
CID 171547404
(2S)-1-[2-fluoro-4-nitro-6-[2-(oxan-2-yloxy)ethoxy]phenyl]-2,4-dimethylpiperazine
CID 167514000
tert-butyl-[5-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]pentoxy]-diphenylsilane
CID 171547097
ethane;3-nitro-9-[2-(oxan-2-yloxy)ethyl]carbazole
CID 145023696
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
1-(4-nitro-2-propoxyphenyl)-4-(oxetan-3-yl)piperazine
CID 118185265
ethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate
CID 71053653
2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline
CID 125143099
2-[(2-fluoro-5-nitrophenyl)methoxy]oxane
CID 22179631
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
2-[(3-nitrophenyl)methoxy]oxane
CID 10955574

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]piperazine?
The IUPAC name of 1-methyl-4-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]piperazine (CID 167514034) is 1-methyl-4-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]piperazine.
What is the SMILES notation for 1-methyl-4-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]piperazine?
The canonical SMILES for 1-methyl-4-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]piperazine is CN1CCN(c2ccc([N+](=O)[O-])cc2OCCOC2CCCCO2)CC1.
What is the InChIKey of 1-methyl-4-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]piperazine?
The InChIKey is XPKSNXNPBFOUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-19-7-9-20(10-8-19)16-6-5-15(21(22)23)14-17(16)24-12-13-26-18-4-2-3-11-25-18/h5-6,14,18H,2-4,7-13H2,1H3.
What are the key properties of 1-methyl-4-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]piperazine?
1-methyl-4-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]piperazine has a molecular weight of 365.43 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]piperazine is sourced from PubChem (CID 167514034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).