(2S,5R)-1-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazine

C13H19N3O3 — CID 68593129

IUPAC(2S,5R)-1-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazine
SMILESCOc1cc(N2C[C@@H](C)NC[C@@H]2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-9-8-15(10(2)7-14-9)11-4-5-12(16(17)18)13(6-11)19-3/h4-6,9-10,14H,7-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyMUYVLTBKISMVJG-ZJUUUORDSA-N
MW265.31 g/mol
LogP1.79
Rot. Bonds3

About (2S,5R)-1-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazine

(2S,5R)-1-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazine (PubChem CID 68593129) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S,5R)-1-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazine.

Molecular Properties

Compound Name(2S,5R)-1-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazine
PubChem CID68593129
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(2S,5R)-1-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazine
SMILESCOc1cc(N2C[C@@H](C)NC[C@@H]2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-9-8-15(10(2)7-14-9)11-4-5-12(16(17)18)13(6-11)19-3/h4-6,9-10,14H,7-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyMUYVLTBKISMVJG-ZJUUUORDSA-N
XLogP1.79
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.79
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-(3-methoxy-4-nitrophenyl)-2-methylpiperazine
CID 63671862
1-[(2R,5S)-4-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazin-1-yl]ethanone
CID 68593304
1-(4-fluoro-5-methoxy-2-nitrophenyl)-2,5-dimethylpiperazine
CID 64983519
(2S,5R)-1-(4-methoxyphenyl)-2,5-dimethylpiperazine
CID 95443898
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
1-(2,3-difluoro-6-nitrophenyl)-2,5-dimethylpiperazine
CID 64983469
1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine
CID 178015607
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776506
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid
CID 63670390
1-(3,4-dichlorophenyl)-2,5-dimethylpiperazine
CID 11565136

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazine?
The IUPAC name of (2S,5R)-1-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazine (CID 68593129) is (2S,5R)-1-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazine.
What is the SMILES notation for (2S,5R)-1-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazine?
The canonical SMILES for (2S,5R)-1-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazine is COc1cc(N2C[C@@H](C)NC[C@@H]2C)ccc1[N+](=O)[O-].
What is the InChIKey of (2S,5R)-1-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazine?
The InChIKey is MUYVLTBKISMVJG-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9-8-15(10(2)7-14-9)11-4-5-12(16(17)18)13(6-11)19-3/h4-6,9-10,14H,7-8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of (2S,5R)-1-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazine?
(2S,5R)-1-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazine has a molecular weight of 265.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazine is sourced from PubChem (CID 68593129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).