3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]-1-(2-nitroimidazol-1-yl)butan-2-one

C15H25N5O5 — CID 18929138

IUPAC3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]-1-(2-nitroimidazol-1-yl)butan-2-one
SMILESCC(=O)C(C)(C)NCCONC(C)(C)C(=O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C15H25N5O5/c1-11(21)14(2,3)17-7-9-25-18-15(4,5)12(22)10-19-8-6-16-13(19)20(23)24/h6,8,17-18H,7,9-10H2,1-5H3
InChIKeyWXXOHFZISMDTFZ-UHFFFAOYSA-N
MW355.40 g/mol
LogP0.62
Rot. Bonds11

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

3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]-1-(2-nitroimidazol-1-yl)butan-2-one (PubChem CID 18929138) has the molecular formula C15H25N5O5 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]-1-(2-nitroimidazol-1-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]-1-(2-nitroimidazol-1-yl)butan-2-one
PubChem CID18929138
Molecular FormulaC15H25N5O5
Molecular Weight355.40 g/mol
Exact Mass355.19
IUPAC Name3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]-1-(2-nitroimidazol-1-yl)butan-2-one
SMILESCC(=O)C(C)(C)NCCONC(C)(C)C(=O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C15H25N5O5/c1-11(21)14(2,3)17-7-9-25-18-15(4,5)12(22)10-19-8-6-16-13(19)20(23)24/h6,8,17-18H,7,9-10H2,1-5H3
InChIKeyWXXOHFZISMDTFZ-UHFFFAOYSA-N
XLogP0.62
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.62
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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Related Compounds

4-[[2,2-Difluoro-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
CID 22287770
4-[(3-Amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
CID 54323124
3-[[2,2-Difluoro-3-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]propyl]amino]-3-methyl-2-oxobutanal
CID 88322615
Technetium Tc-99m 5-oxa-pnao
CID 138756755
N'-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)butane-1,4-diamine
CID 123871577
N-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)propanamide
CID 329208
(NE)-N-[3-[[(2S)-1-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-3-methylbutan-2-ylidene]hydroxylamine
CID 10883873
(NE)-N-[3-[[1-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-3-methylbutan-2-ylidene]hydroxylamine
CID 11153794
2-[[2-Hydroxy-3-(2-nitroimidazol-1-yl)propyl]amino]-2-methylpropan-1-ol
CID 14621584
N-[1,3-bis[(2-methyl-3-oxobutan-2-yl)amino]propan-2-yl]-2-(2-nitroimidazol-1-yl)acetamide
CID 15186033
3-Methyl-3-[[2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]butan-2-one
CID 15186034
3-[[4-Hydroxy-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]amino]-3-methylbutan-2-one
CID 15186035

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]-1-(2-nitroimidazol-1-yl)butan-2-one?
The IUPAC name of 3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]-1-(2-nitroimidazol-1-yl)butan-2-one (CID 18929138) is 3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]-1-(2-nitroimidazol-1-yl)butan-2-one.
What is the SMILES notation for 3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]-1-(2-nitroimidazol-1-yl)butan-2-one?
The canonical SMILES for 3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]-1-(2-nitroimidazol-1-yl)butan-2-one is CC(=O)C(C)(C)NCCONC(C)(C)C(=O)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]-1-(2-nitroimidazol-1-yl)butan-2-one?
The InChIKey is WXXOHFZISMDTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O5/c1-11(21)14(2,3)17-7-9-25-18-15(4,5)12(22)10-19-8-6-16-13(19)20(23)24/h6,8,17-18H,7,9-10H2,1-5H3.
What are the key properties of 3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]-1-(2-nitroimidazol-1-yl)butan-2-one?
3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]-1-(2-nitroimidazol-1-yl)butan-2-one has a molecular weight of 355.40 g/mol, XLogP of 0.62, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]-1-(2-nitroimidazol-1-yl)butan-2-one is sourced from PubChem (CID 18929138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).