3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-4-[3-(2-nitroimidazol-1-yl)propoxy]butyl]amino]butan-2-one

C20H35N5O6 — CID 18929134

IUPAC3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-4-[3-(2-nitroimidazol-1-yl)propoxy]butyl]amino]butan-2-one
SMILESCC(=O)C(C)(C)NCC(CCOCCCn1ccnc1[N+](=O)[O-])ONC(C)(C)C(C)=O
InChIInChI=1S/C20H35N5O6/c1-15(26)19(3,4)22-14-17(31-23-20(5,6)16(2)27)8-13-30-12-7-10-24-11-9-21-18(24)25(28)29/h9,11,17,22-23H,7-8,10,12-14H2,1-6H3
InChIKeyDXIRWQMNDNGBDL-UHFFFAOYSA-N
MW441.53 g/mol
LogP1.80
Rot. Bonds16

About 3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-4-[3-(2-nitroimidazol-1-yl)propoxy]butyl]amino]butan-2-one

3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-4-[3-(2-nitroimidazol-1-yl)propoxy]butyl]amino]butan-2-one (PubChem CID 18929134) has the molecular formula C20H35N5O6 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-4-[3-(2-nitroimidazol-1-yl)propoxy]butyl]amino]butan-2-one.

Molecular Properties

Compound Name3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-4-[3-(2-nitroimidazol-1-yl)propoxy]butyl]amino]butan-2-one
PubChem CID18929134
Molecular FormulaC20H35N5O6
Molecular Weight441.53 g/mol
Exact Mass441.26
IUPAC Name3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-4-[3-(2-nitroimidazol-1-yl)propoxy]butyl]amino]butan-2-one
SMILESCC(=O)C(C)(C)NCC(CCOCCCn1ccnc1[N+](=O)[O-])ONC(C)(C)C(C)=O
InChIInChI=1S/C20H35N5O6/c1-15(26)19(3,4)22-14-17(31-23-20(5,6)16(2)27)8-13-30-12-7-10-24-11-9-21-18(24)25(28)29/h9,11,17,22-23H,7-8,10,12-14H2,1-6H3
InChIKeyDXIRWQMNDNGBDL-UHFFFAOYSA-N
XLogP1.80
TPSA137.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.80
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-4-[3-(2-nitroimidazol-1-yl)propoxy]butyl]amino]butan-2-one?
The IUPAC name of 3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-4-[3-(2-nitroimidazol-1-yl)propoxy]butyl]amino]butan-2-one (CID 18929134) is 3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-4-[3-(2-nitroimidazol-1-yl)propoxy]butyl]amino]butan-2-one.
What is the SMILES notation for 3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-4-[3-(2-nitroimidazol-1-yl)propoxy]butyl]amino]butan-2-one?
The canonical SMILES for 3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-4-[3-(2-nitroimidazol-1-yl)propoxy]butyl]amino]butan-2-one is CC(=O)C(C)(C)NCC(CCOCCCn1ccnc1[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-4-[3-(2-nitroimidazol-1-yl)propoxy]butyl]amino]butan-2-one?
The InChIKey is DXIRWQMNDNGBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O6/c1-15(26)19(3,4)22-14-17(31-23-20(5,6)16(2)27)8-13-30-12-7-10-24-11-9-21-18(24)25(28)29/h9,11,17,22-23H,7-8,10,12-14H2,1-6H3.
What are the key properties of 3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-4-[3-(2-nitroimidazol-1-yl)propoxy]butyl]amino]butan-2-one?
3-methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-4-[3-(2-nitroimidazol-1-yl)propoxy]butyl]amino]butan-2-one has a molecular weight of 441.53 g/mol, XLogP of 1.80, 16 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-4-[3-(2-nitroimidazol-1-yl)propoxy]butyl]amino]butan-2-one is sourced from PubChem (CID 18929134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).