2-methyl-2-[2-[[2-methyl-4-[(5-nitrofuran-2-yl)methoxy]-3-oxobutan-2-yl]amino]oxyethylamino]pentan-3-one

C18H29N3O7 — CID 18929143

IUPAC2-methyl-2-[2-[[2-methyl-4-[(5-nitrofuran-2-yl)methoxy]-3-oxobutan-2-yl]amino]oxyethylamino]pentan-3-one
SMILESCCC(=O)C(C)(C)NCCONC(C)(C)C(=O)COCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H29N3O7/c1-6-14(22)17(2,3)19-9-10-27-20-18(4,5)15(23)12-26-11-13-7-8-16(28-13)21(24)25/h7-8,19-20H,6,9-12H2,1-5H3
InChIKeyBCVNFHAUWNIFLU-UHFFFAOYSA-N
MW399.44 g/mol
LogP1.92
Rot. Bonds14

About 2-methyl-2-[2-[[2-methyl-4-[(5-nitrofuran-2-yl)methoxy]-3-oxobutan-2-yl]amino]oxyethylamino]pentan-3-one

2-methyl-2-[2-[[2-methyl-4-[(5-nitrofuran-2-yl)methoxy]-3-oxobutan-2-yl]amino]oxyethylamino]pentan-3-one (PubChem CID 18929143) has the molecular formula C18H29N3O7 and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-methyl-2-[2-[[2-methyl-4-[(5-nitrofuran-2-yl)methoxy]-3-oxobutan-2-yl]amino]oxyethylamino]pentan-3-one.

Molecular Properties

Compound Name2-methyl-2-[2-[[2-methyl-4-[(5-nitrofuran-2-yl)methoxy]-3-oxobutan-2-yl]amino]oxyethylamino]pentan-3-one
PubChem CID18929143
Molecular FormulaC18H29N3O7
Molecular Weight399.44 g/mol
Exact Mass399.20
IUPAC Name2-methyl-2-[2-[[2-methyl-4-[(5-nitrofuran-2-yl)methoxy]-3-oxobutan-2-yl]amino]oxyethylamino]pentan-3-one
SMILESCCC(=O)C(C)(C)NCCONC(C)(C)C(=O)COCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H29N3O7/c1-6-14(22)17(2,3)19-9-10-27-20-18(4,5)15(23)12-26-11-13-7-8-16(28-13)21(24)25/h7-8,19-20H,6,9-12H2,1-5H3
InChIKeyBCVNFHAUWNIFLU-UHFFFAOYSA-N
XLogP1.92
TPSA132.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-methyl-2-[2-[[2-methyl-4-[(5-nitrofuran-2-yl)methoxy]-3-oxobutan-2-yl]amino]oxyethylamino]pentan-3-one?
The IUPAC name of 2-methyl-2-[2-[[2-methyl-4-[(5-nitrofuran-2-yl)methoxy]-3-oxobutan-2-yl]amino]oxyethylamino]pentan-3-one (CID 18929143) is 2-methyl-2-[2-[[2-methyl-4-[(5-nitrofuran-2-yl)methoxy]-3-oxobutan-2-yl]amino]oxyethylamino]pentan-3-one.
What is the SMILES notation for 2-methyl-2-[2-[[2-methyl-4-[(5-nitrofuran-2-yl)methoxy]-3-oxobutan-2-yl]amino]oxyethylamino]pentan-3-one?
The canonical SMILES for 2-methyl-2-[2-[[2-methyl-4-[(5-nitrofuran-2-yl)methoxy]-3-oxobutan-2-yl]amino]oxyethylamino]pentan-3-one is CCC(=O)C(C)(C)NCCONC(C)(C)C(=O)COCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-methyl-2-[2-[[2-methyl-4-[(5-nitrofuran-2-yl)methoxy]-3-oxobutan-2-yl]amino]oxyethylamino]pentan-3-one?
The InChIKey is BCVNFHAUWNIFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O7/c1-6-14(22)17(2,3)19-9-10-27-20-18(4,5)15(23)12-26-11-13-7-8-16(28-13)21(24)25/h7-8,19-20H,6,9-12H2,1-5H3.
What are the key properties of 2-methyl-2-[2-[[2-methyl-4-[(5-nitrofuran-2-yl)methoxy]-3-oxobutan-2-yl]amino]oxyethylamino]pentan-3-one?
2-methyl-2-[2-[[2-methyl-4-[(5-nitrofuran-2-yl)methoxy]-3-oxobutan-2-yl]amino]oxyethylamino]pentan-3-one has a molecular weight of 399.44 g/mol, XLogP of 1.92, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-[[2-methyl-4-[(5-nitrofuran-2-yl)methoxy]-3-oxobutan-2-yl]amino]oxyethylamino]pentan-3-one is sourced from PubChem (CID 18929143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).