4-methyl-4-[2-[(2-methyl-3-oxobutan-2-yl)amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one

C16H27N5O5 — CID 18929151

IUPAC4-methyl-4-[2-[(2-methyl-3-oxobutan-2-yl)amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one
SMILESCC(=O)C(C)(C)NOCCNC(C)(C)C(=O)CCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C16H27N5O5/c1-12(22)15(2,3)19-26-11-8-18-16(4,5)13(23)6-9-20-10-7-17-14(20)21(24)25/h7,10,18-19H,6,8-9,11H2,1-5H3
InChIKeyUXSBWVFAUUKDFR-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.01
Rot. Bonds12

About 4-methyl-4-[2-[(2-methyl-3-oxobutan-2-yl)amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one

4-methyl-4-[2-[(2-methyl-3-oxobutan-2-yl)amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one (PubChem CID 18929151) has the molecular formula C16H27N5O5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-methyl-4-[2-[(2-methyl-3-oxobutan-2-yl)amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name4-methyl-4-[2-[(2-methyl-3-oxobutan-2-yl)amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one
PubChem CID18929151
Molecular FormulaC16H27N5O5
Molecular Weight369.42 g/mol
Exact Mass369.20
IUPAC Name4-methyl-4-[2-[(2-methyl-3-oxobutan-2-yl)amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one
SMILESCC(=O)C(C)(C)NOCCNC(C)(C)C(=O)CCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C16H27N5O5/c1-12(22)15(2,3)19-26-11-8-18-16(4,5)13(23)6-9-20-10-7-17-14(20)21(24)25/h7,10,18-19H,6,8-9,11H2,1-5H3
InChIKeyUXSBWVFAUUKDFR-UHFFFAOYSA-N
XLogP1.01
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.01
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 4-methyl-4-[2-[(2-methyl-3-oxobutan-2-yl)amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one?
The IUPAC name of 4-methyl-4-[2-[(2-methyl-3-oxobutan-2-yl)amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one (CID 18929151) is 4-methyl-4-[2-[(2-methyl-3-oxobutan-2-yl)amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one.
What is the SMILES notation for 4-methyl-4-[2-[(2-methyl-3-oxobutan-2-yl)amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one?
The canonical SMILES for 4-methyl-4-[2-[(2-methyl-3-oxobutan-2-yl)amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one is CC(=O)C(C)(C)NOCCNC(C)(C)C(=O)CCn1ccnc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-4-[2-[(2-methyl-3-oxobutan-2-yl)amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one?
The InChIKey is UXSBWVFAUUKDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O5/c1-12(22)15(2,3)19-26-11-8-18-16(4,5)13(23)6-9-20-10-7-17-14(20)21(24)25/h7,10,18-19H,6,8-9,11H2,1-5H3.
What are the key properties of 4-methyl-4-[2-[(2-methyl-3-oxobutan-2-yl)amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one?
4-methyl-4-[2-[(2-methyl-3-oxobutan-2-yl)amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one has a molecular weight of 369.42 g/mol, XLogP of 1.01, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[2-[(2-methyl-3-oxobutan-2-yl)amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one is sourced from PubChem (CID 18929151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).