1-[(S)-(4-methyl-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride

C17H27Cl2N3O3 — CID 171278781

IUPAC1-[(S)-(4-methyl-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCc1ccc([C@H](C2CCOCC2)N2CCNCC2)cc1[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C17H25N3O3.2ClH/c1-13-2-3-15(12-16(13)20(21)22)17(14-4-10-23-11-5-14)19-8-6-18-7-9-19;;/h2-3,12,14,17-18H,4-11H2,1H3;2*1H/t17-;;/m0../s1
InChIKeyOQEGLJXGGZPDJD-RMRYJAPISA-N
MW392.33 g/mol
LogP3.12
Rot. Bonds4

About 1-[(S)-(4-methyl-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride

1-[(S)-(4-methyl-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (PubChem CID 171278781) has the molecular formula C17H27Cl2N3O3 and a molecular weight of 392.33 g/mol. Its IUPAC name is 1-[(S)-(4-methyl-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(4-methyl-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
PubChem CID171278781
Molecular FormulaC17H27Cl2N3O3
Molecular Weight392.33 g/mol
Exact Mass391.14
IUPAC Name1-[(S)-(4-methyl-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCc1ccc([C@H](C2CCOCC2)N2CCNCC2)cc1[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C17H25N3O3.2ClH/c1-13-2-3-15(12-16(13)20(21)22)17(14-4-10-23-11-5-14)19-8-6-18-7-9-19;;/h2-3,12,14,17-18H,4-11H2,1H3;2*1H/t17-;;/m0../s1
InChIKeyOQEGLJXGGZPDJD-RMRYJAPISA-N
XLogP3.12
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(S)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171278775
1-[(R)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine
CID 171291399
1-[(R)-(4-methoxy-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine
CID 171288642
1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171288633
1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171272637
1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine
CID 171278765
4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride
CID 171273897
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-nitrophenol
CID 171286522
1-[(R)-cyclopentyl-(4-fluoro-3-nitrophenyl)methyl]piperazine
CID 171291434
1-[(R)-(3,5-dimethylphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171288161
1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171291034
1-[(R)-cyclohexyl-(4-fluoro-3-nitrophenyl)methyl]piperazine
CID 171291436

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-methyl-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(4-methyl-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (CID 171278781) is 1-[(S)-(4-methyl-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(4-methyl-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(4-methyl-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is Cc1ccc([C@H](C2CCOCC2)N2CCNCC2)cc1[N+](=O)[O-].Cl.Cl.
What is the InChIKey of 1-[(S)-(4-methyl-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The InChIKey is OQEGLJXGGZPDJD-RMRYJAPISA-N. The full InChI is InChI=1S/C17H25N3O3.2ClH/c1-13-2-3-15(12-16(13)20(21)22)17(14-4-10-23-11-5-14)19-8-6-18-7-9-19;;/h2-3,12,14,17-18H,4-11H2,1H3;2*1H/t17-;;/m0../s1.
What are the key properties of 1-[(S)-(4-methyl-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
1-[(S)-(4-methyl-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride has a molecular weight of 392.33 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-methyl-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171278781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).