1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine

C14H21N3O3 — CID 82994311

IUPAC1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine
SMILESCCOc1cc(N2CCNC(C)(C)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-4-20-13-8-11(7-12(9-13)17(18)19)16-6-5-15-14(2,3)10-16/h7-9,15H,4-6,10H2,1-3H3
InChIKeyJNYUMHPSDHGEIB-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.18
Rot. Bonds4

About 1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine

1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine (PubChem CID 82994311) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine.

Molecular Properties

Compound Name1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine
PubChem CID82994311
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine
SMILESCCOc1cc(N2CCNC(C)(C)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-4-20-13-8-11(7-12(9-13)17(18)19)16-6-5-15-14(2,3)10-16/h7-9,15H,4-6,10H2,1-3H3
InChIKeyJNYUMHPSDHGEIB-UHFFFAOYSA-N
XLogP2.18
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.18
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine?
The IUPAC name of 1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine (CID 82994311) is 1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine.
What is the SMILES notation for 1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine?
The canonical SMILES for 1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine is CCOc1cc(N2CCNC(C)(C)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine?
The InChIKey is JNYUMHPSDHGEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-20-13-8-11(7-12(9-13)17(18)19)16-6-5-15-14(2,3)10-16/h7-9,15H,4-6,10H2,1-3H3.
What are the key properties of 1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine?
1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine has a molecular weight of 279.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine is sourced from PubChem (CID 82994311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).