1-[(R)-(4-methoxy-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine

C17H25N3O4 — CID 171288642

IUPAC1-[(R)-(4-methoxy-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine
SMILESCOc1ccc([C@@H](C2CCOCC2)N2CCNCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O4/c1-23-16-3-2-14(12-15(16)20(21)22)17(13-4-10-24-11-5-13)19-8-6-18-7-9-19/h2-3,12-13,17-18H,4-11H2,1H3/t17-/m1/s1
InChIKeyXRCXEQJARHXEND-QGZVFWFLSA-N
MW335.40 g/mol
LogP1.98
Rot. Bonds5

About 1-[(R)-(4-methoxy-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine

1-[(R)-(4-methoxy-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine (PubChem CID 171288642) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[(R)-(4-methoxy-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(R)-(4-methoxy-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine
PubChem CID171288642
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name1-[(R)-(4-methoxy-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine
SMILESCOc1ccc([C@@H](C2CCOCC2)N2CCNCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O4/c1-23-16-3-2-14(12-15(16)20(21)22)17(13-4-10-24-11-5-13)19-8-6-18-7-9-19/h2-3,12-13,17-18H,4-11H2,1H3/t17-/m1/s1
InChIKeyXRCXEQJARHXEND-QGZVFWFLSA-N
XLogP1.98
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.98
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'}

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Related Compounds

1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171288633
1-[(S)-(4-methyl-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171278781
1-[(R)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methyl]piperazine
CID 171294229
1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine
CID 171288650
1-[(R)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine
CID 171291399
1-[(S)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171278775
1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171288630
1-[(R)-(4-methoxy-3-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171294768
1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171288626
(2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171182985
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-nitrophenol
CID 171286522
1-[(R)-cyclopentyl-(4-fluoro-3-nitrophenyl)methyl]piperazine
CID 171291434

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(4-methoxy-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine?
The IUPAC name of 1-[(R)-(4-methoxy-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine (CID 171288642) is 1-[(R)-(4-methoxy-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine.
What is the SMILES notation for 1-[(R)-(4-methoxy-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine?
The canonical SMILES for 1-[(R)-(4-methoxy-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine is COc1ccc([C@@H](C2CCOCC2)N2CCNCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(R)-(4-methoxy-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine?
The InChIKey is XRCXEQJARHXEND-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-23-16-3-2-14(12-15(16)20(21)22)17(13-4-10-24-11-5-13)19-8-6-18-7-9-19/h2-3,12-13,17-18H,4-11H2,1H3/t17-/m1/s1.
What are the key properties of 1-[(R)-(4-methoxy-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine?
1-[(R)-(4-methoxy-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine has a molecular weight of 335.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(4-methoxy-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine is sourced from PubChem (CID 171288642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).