1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-ethylpiperazine

C15H23N3O4 — CID 1377237

IUPAC1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-ethylpiperazine
SMILESCCN1CCN(Cc2cc(OC)c(OC)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H23N3O4/c1-4-16-5-7-17(8-6-16)11-12-9-14(21-2)15(22-3)10-13(12)18(19)20/h9-10H,4-8,11H2,1-3H3
InChIKeySXVANKZQAUVDKG-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.75
Rot. Bonds6

About 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-ethylpiperazine

1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-ethylpiperazine (PubChem CID 1377237) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-ethylpiperazine
PubChem CID1377237
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-ethylpiperazine
SMILESCCN1CCN(Cc2cc(OC)c(OC)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H23N3O4/c1-4-16-5-7-17(8-6-16)11-12-9-14(21-2)15(22-3)10-13(12)18(19)20/h9-10H,4-8,11H2,1-3H3
InChIKeySXVANKZQAUVDKG-UHFFFAOYSA-N
XLogP1.75
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-ethylpiperazine?
The IUPAC name of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-ethylpiperazine (CID 1377237) is 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-ethylpiperazine?
The canonical SMILES for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-ethylpiperazine is CCN1CCN(Cc2cc(OC)c(OC)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-ethylpiperazine?
The InChIKey is SXVANKZQAUVDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-4-16-5-7-17(8-6-16)11-12-9-14(21-2)15(22-3)10-13(12)18(19)20/h9-10H,4-8,11H2,1-3H3.
What are the key properties of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-ethylpiperazine?
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-ethylpiperazine has a molecular weight of 309.37 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-ethylpiperazine is sourced from PubChem (CID 1377237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).