1-[(2R,5S)-4-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazin-1-yl]ethanone

C15H21N3O4 — CID 68593304

IUPAC1-[(2R,5S)-4-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCOc1cc(N2C[C@@H](C)N(C(C)=O)C[C@@H]2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-10-9-17(11(2)8-16(10)12(3)19)13-5-6-14(18(20)21)15(7-13)22-4/h5-7,10-11H,8-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyBKNPLRKXAKCLHY-MNOVXSKESA-N
MW307.35 g/mol
LogP2.05
Rot. Bonds3

About 1-[(2R,5S)-4-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazin-1-yl]ethanone

1-[(2R,5S)-4-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 68593304) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-[(2R,5S)-4-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,5S)-4-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID68593304
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name1-[(2R,5S)-4-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCOc1cc(N2C[C@@H](C)N(C(C)=O)C[C@@H]2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-10-9-17(11(2)8-16(10)12(3)19)13-5-6-14(18(20)21)15(7-13)22-4/h5-7,10-11H,8-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyBKNPLRKXAKCLHY-MNOVXSKESA-N
XLogP2.05
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.05
H-Bond Donors ≤ 50
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

(2S,5R)-1-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazine
CID 68593129
1-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone
CID 68592928
1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid
CID 63670390
1-(3-methoxy-4-nitrophenyl)-2-methylpiperazine
CID 63671862
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776506
tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate
CID 133395523
3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 75374166
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine
CID 178015607
(2R,5S)-4-(6-methoxy-3-nitro-2-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid
CID 170154877

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(2R,5S)-4-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazin-1-yl]ethanone (CID 68593304) is 1-[(2R,5S)-4-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,5S)-4-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,5S)-4-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazin-1-yl]ethanone is COc1cc(N2C[C@@H](C)N(C(C)=O)C[C@@H]2C)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2R,5S)-4-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is BKNPLRKXAKCLHY-MNOVXSKESA-N. The full InChI is InChI=1S/C15H21N3O4/c1-10-9-17(11(2)8-16(10)12(3)19)13-5-6-14(18(20)21)15(7-13)22-4/h5-7,10-11H,8-9H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazin-1-yl]ethanone?
1-[(2R,5S)-4-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 307.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 68593304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).