(3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine

C13H19N3O3 — CID 104976212

IUPAC(3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine
SMILESCCOc1cccc(N2CCN[C@H](C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-3-19-12-6-4-5-11(13(12)16(17)18)15-8-7-14-10(2)9-15/h4-6,10,14H,3,7-9H2,1-2H3/t10-/m1/s1
InChIKeyGBKLAXZVSWGCPI-SNVBAGLBSA-N
MW265.31 g/mol
LogP1.79
Rot. Bonds4

About (3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine

(3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine (PubChem CID 104976212) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine.

Molecular Properties

Compound Name(3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine
PubChem CID104976212
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine
SMILESCCOc1cccc(N2CCN[C@H](C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-3-19-12-6-4-5-11(13(12)16(17)18)15-8-7-14-10(2)9-15/h4-6,10,14H,3,7-9H2,1-2H3/t10-/m1/s1
InChIKeyGBKLAXZVSWGCPI-SNVBAGLBSA-N
XLogP1.79
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

(3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine
CID 104976168
(3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol
CID 113423410
(3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine
CID 104976022
1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 98291452
4-(3-ethoxy-2-nitrophenyl)-1-methylpiperazin-2-one
CID 91648240
1-[1-(3-ethoxy-2-nitrophenyl)piperidin-3-yl]pyrrolidin-2-one
CID 84600030
1-(3-ethoxy-2-nitrophenyl)-N-phenylpiperidin-4-amine
CID 133468927
3-methyl-1-(2-methyl-3-nitrophenyl)piperazine
CID 63076044
(3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine
CID 104977460
4-(3-ethoxy-2-nitrophenyl)-2-(1-methylpyrazol-4-yl)morpholine
CID 75521043
(3S)-1-(2-nitro-3-propoxyphenyl)piperidin-3-ol
CID 107225458
8-(3-ethoxy-2-nitrophenyl)-5-oxa-8-azaspiro[3.5]nonane
CID 75522955

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine?
The IUPAC name of (3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine (CID 104976212) is (3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine.
What is the SMILES notation for (3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine?
The canonical SMILES for (3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine is CCOc1cccc(N2CCN[C@H](C)C2)c1[N+](=O)[O-].
What is the InChIKey of (3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine?
The InChIKey is GBKLAXZVSWGCPI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-19-12-6-4-5-11(13(12)16(17)18)15-8-7-14-10(2)9-15/h4-6,10,14H,3,7-9H2,1-2H3/t10-/m1/s1.
What are the key properties of (3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine?
(3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine has a molecular weight of 265.31 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine is sourced from PubChem (CID 104976212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).