3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-3-[3-(2-nitroimidazol-1-yl)propoxy]propyl]amino]butan-2-one

C19H33N5O6 — CID 18929129

IUPAC3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-3-[3-(2-nitroimidazol-1-yl)propoxy]propyl]amino]butan-2-one
SMILESCC(=O)C(C)(C)NCC(COCCCn1ccnc1[N+](=O)[O-])ONC(C)(C)C(C)=O
InChIInChI=1S/C19H33N5O6/c1-14(25)18(3,4)21-12-16(30-22-19(5,6)15(2)26)13-29-11-7-9-23-10-8-20-17(23)24(27)28/h8,10,16,21-22H,7,9,11-13H2,1-6H3
InChIKeyJEGDVGIFUJTZDY-UHFFFAOYSA-N
MW427.50 g/mol
LogP1.41
Rot. Bonds15

About 3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-3-[3-(2-nitroimidazol-1-yl)propoxy]propyl]amino]butan-2-one

3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-3-[3-(2-nitroimidazol-1-yl)propoxy]propyl]amino]butan-2-one (PubChem CID 18929129) has the molecular formula C19H33N5O6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-3-[3-(2-nitroimidazol-1-yl)propoxy]propyl]amino]butan-2-one.

Molecular Properties

Compound Name3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-3-[3-(2-nitroimidazol-1-yl)propoxy]propyl]amino]butan-2-one
PubChem CID18929129
Molecular FormulaC19H33N5O6
Molecular Weight427.50 g/mol
Exact Mass427.24
IUPAC Name3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-3-[3-(2-nitroimidazol-1-yl)propoxy]propyl]amino]butan-2-one
SMILESCC(=O)C(C)(C)NCC(COCCCn1ccnc1[N+](=O)[O-])ONC(C)(C)C(C)=O
InChIInChI=1S/C19H33N5O6/c1-14(25)18(3,4)21-12-16(30-22-19(5,6)15(2)26)13-29-11-7-9-23-10-8-20-17(23)24(27)28/h8,10,16,21-22H,7,9,11-13H2,1-6H3
InChIKeyJEGDVGIFUJTZDY-UHFFFAOYSA-N
XLogP1.41
TPSA137.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-3-[3-(2-nitroimidazol-1-yl)propoxy]propyl]amino]butan-2-one 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 3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-3-[3-(2-nitroimidazol-1-yl)propoxy]propyl]amino]butan-2-one?
The IUPAC name of 3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-3-[3-(2-nitroimidazol-1-yl)propoxy]propyl]amino]butan-2-one (CID 18929129) is 3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-3-[3-(2-nitroimidazol-1-yl)propoxy]propyl]amino]butan-2-one.
What is the SMILES notation for 3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-3-[3-(2-nitroimidazol-1-yl)propoxy]propyl]amino]butan-2-one?
The canonical SMILES for 3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-3-[3-(2-nitroimidazol-1-yl)propoxy]propyl]amino]butan-2-one is CC(=O)C(C)(C)NCC(COCCCn1ccnc1[N+](=O)[O-])ONC(C)(C)C(C)=O.
What is the InChIKey of 3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-3-[3-(2-nitroimidazol-1-yl)propoxy]propyl]amino]butan-2-one?
The InChIKey is JEGDVGIFUJTZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O6/c1-14(25)18(3,4)21-12-16(30-22-19(5,6)15(2)26)13-29-11-7-9-23-10-8-20-17(23)24(27)28/h8,10,16,21-22H,7,9,11-13H2,1-6H3.
What are the key properties of 3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-3-[3-(2-nitroimidazol-1-yl)propoxy]propyl]amino]butan-2-one?
3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-3-[3-(2-nitroimidazol-1-yl)propoxy]propyl]amino]butan-2-one has a molecular weight of 427.50 g/mol, XLogP of 1.41, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-3-[3-(2-nitroimidazol-1-yl)propoxy]propyl]amino]butan-2-one is sourced from PubChem (CID 18929129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).