methyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate

C12H18N4O6 — CID 154866189

IUPACmethyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate
SMILESCOC(=O)COCCNC(=O)CCn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C12H18N4O6/c1-9-14-10(16(19)20)7-15(9)5-3-11(17)13-4-6-22-8-12(18)21-2/h7H,3-6,8H2,1-2H3,(H,13,17)
InChIKeyDNGXNXNANJZIMV-UHFFFAOYSA-N
MW314.30 g/mol
LogP-0.20
Rot. Bonds9

About methyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate

methyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate (PubChem CID 154866189) has the molecular formula C12H18N4O6 and a molecular weight of 314.30 g/mol. Its IUPAC name is methyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate
PubChem CID154866189
Molecular FormulaC12H18N4O6
Molecular Weight314.30 g/mol
Exact Mass314.12
IUPAC Namemethyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate
SMILESCOC(=O)COCCNC(=O)CCn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C12H18N4O6/c1-9-14-10(16(19)20)7-15(9)5-3-11(17)13-4-6-22-8-12(18)21-2/h7H,3-6,8H2,1-2H3,(H,13,17)
InChIKeyDNGXNXNANJZIMV-UHFFFAOYSA-N
XLogP-0.20
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate?
The IUPAC name of methyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate (CID 154866189) is methyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate.
What is the SMILES notation for methyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate?
The canonical SMILES for methyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate is COC(=O)COCCNC(=O)CCn1cc([N+](=O)[O-])nc1C.
What is the InChIKey of methyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate?
The InChIKey is DNGXNXNANJZIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O6/c1-9-14-10(16(19)20)7-15(9)5-3-11(17)13-4-6-22-8-12(18)21-2/h7H,3-6,8H2,1-2H3,(H,13,17).
What are the key properties of methyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate?
methyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate has a molecular weight of 314.30 g/mol, XLogP of -0.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate is sourced from PubChem (CID 154866189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).