1-ethyl-2,5-dimethyl-4-[2-(4-nitrophenoxy)ethyl]piperazine

C16H25N3O3 — CID 122133037

IUPAC1-ethyl-2,5-dimethyl-4-[2-(4-nitrophenoxy)ethyl]piperazine
SMILESCCN1CC(C)N(CCOc2ccc([N+](=O)[O-])cc2)CC1C
InChIInChI=1S/C16H25N3O3/c1-4-17-11-14(3)18(12-13(17)2)9-10-22-16-7-5-15(6-8-16)19(20)21/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyYTHOIIPGBNTNIS-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.39
Rot. Bonds6

About 1-ethyl-2,5-dimethyl-4-[2-(4-nitrophenoxy)ethyl]piperazine

1-ethyl-2,5-dimethyl-4-[2-(4-nitrophenoxy)ethyl]piperazine (PubChem CID 122133037) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-ethyl-2,5-dimethyl-4-[2-(4-nitrophenoxy)ethyl]piperazine.

Molecular Properties

Compound Name1-ethyl-2,5-dimethyl-4-[2-(4-nitrophenoxy)ethyl]piperazine
PubChem CID122133037
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name1-ethyl-2,5-dimethyl-4-[2-(4-nitrophenoxy)ethyl]piperazine
SMILESCCN1CC(C)N(CCOc2ccc([N+](=O)[O-])cc2)CC1C
InChIInChI=1S/C16H25N3O3/c1-4-17-11-14(3)18(12-13(17)2)9-10-22-16-7-5-15(6-8-16)19(20)21/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyYTHOIIPGBNTNIS-UHFFFAOYSA-N
XLogP2.39
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.39
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

(2R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]piperazine
CID 95656887
1-(2-cyclopropylethoxy)-4-nitrobenzene
CID 67453725
1-nitro-4-octadecoxybenzene
CID 4258205
1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid
CID 2961425
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
(3S,4S)-1-[2-(4-nitrophenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954344
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
(4aR,7aS)-6-[2-[4-[2-(4-nitrophenyl)ethynyl]phenoxy]ethyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole
CID 129051471
2-[2-(4-nitrophenoxy)ethyl]cyclopentan-1-one
CID 79564898
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
1-(iodomethoxy)-4-nitrobenzene
CID 70647757

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,5-dimethyl-4-[2-(4-nitrophenoxy)ethyl]piperazine?
The IUPAC name of 1-ethyl-2,5-dimethyl-4-[2-(4-nitrophenoxy)ethyl]piperazine (CID 122133037) is 1-ethyl-2,5-dimethyl-4-[2-(4-nitrophenoxy)ethyl]piperazine.
What is the SMILES notation for 1-ethyl-2,5-dimethyl-4-[2-(4-nitrophenoxy)ethyl]piperazine?
The canonical SMILES for 1-ethyl-2,5-dimethyl-4-[2-(4-nitrophenoxy)ethyl]piperazine is CCN1CC(C)N(CCOc2ccc([N+](=O)[O-])cc2)CC1C.
What is the InChIKey of 1-ethyl-2,5-dimethyl-4-[2-(4-nitrophenoxy)ethyl]piperazine?
The InChIKey is YTHOIIPGBNTNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-4-17-11-14(3)18(12-13(17)2)9-10-22-16-7-5-15(6-8-16)19(20)21/h5-8,13-14H,4,9-12H2,1-3H3.
What are the key properties of 1-ethyl-2,5-dimethyl-4-[2-(4-nitrophenoxy)ethyl]piperazine?
1-ethyl-2,5-dimethyl-4-[2-(4-nitrophenoxy)ethyl]piperazine has a molecular weight of 307.39 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,5-dimethyl-4-[2-(4-nitrophenoxy)ethyl]piperazine is sourced from PubChem (CID 122133037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).