ethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate

C15H21N3O5 — CID 71053653

IUPACethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate
SMILESCCOC(=O)COc1cc([N+](=O)[O-])ccc1N1CCN(C)CC1
InChIInChI=1S/C15H21N3O5/c1-3-22-15(19)11-23-14-10-12(18(20)21)4-5-13(14)17-8-6-16(2)7-9-17/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyOOZBWOVBSRCWTM-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.29
Rot. Bonds6

About ethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate

ethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate (PubChem CID 71053653) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate
PubChem CID71053653
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Nameethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate
SMILESCCOC(=O)COc1cc([N+](=O)[O-])ccc1N1CCN(C)CC1
InChIInChI=1S/C15H21N3O5/c1-3-22-15(19)11-23-14-10-12(18(20)21)4-5-13(14)17-8-6-16(2)7-9-17/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyOOZBWOVBSRCWTM-UHFFFAOYSA-N
XLogP1.29
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 ethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate?
The IUPAC name of ethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate (CID 71053653) is ethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate is CCOC(=O)COc1cc([N+](=O)[O-])ccc1N1CCN(C)CC1.
What is the InChIKey of ethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate?
The InChIKey is OOZBWOVBSRCWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-3-22-15(19)11-23-14-10-12(18(20)21)4-5-13(14)17-8-6-16(2)7-9-17/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate?
ethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate has a molecular weight of 323.35 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate is sourced from PubChem (CID 71053653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).