3-methyl-3-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]ethoxyamino]-2-oxobutanal

C16H25N5O6 — CID 22073764

IUPAC3-methyl-3-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]ethoxyamino]-2-oxobutanal
SMILESCC(C)(NOCCNC(C)(C)C(=O)CCn1ccnc1[N+](=O)[O-])C(=O)C=O
InChIInChI=1S/C16H25N5O6/c1-15(2,18-7-10-27-19-16(3,4)13(24)11-22)12(23)5-8-20-9-6-17-14(20)21(25)26/h6,9,11,18-19H,5,7-8,10H2,1-4H3
InChIKeyILLZERKFXBGALN-UHFFFAOYSA-N
MW383.41 g/mol
LogP0.19
Rot. Bonds13

About 3-methyl-3-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]ethoxyamino]-2-oxobutanal

3-methyl-3-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]ethoxyamino]-2-oxobutanal (PubChem CID 22073764) has the molecular formula C16H25N5O6 and a molecular weight of 383.41 g/mol. Its IUPAC name is 3-methyl-3-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]ethoxyamino]-2-oxobutanal.

Molecular Properties

Compound Name3-methyl-3-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]ethoxyamino]-2-oxobutanal
PubChem CID22073764
Molecular FormulaC16H25N5O6
Molecular Weight383.41 g/mol
Exact Mass383.18
IUPAC Name3-methyl-3-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]ethoxyamino]-2-oxobutanal
SMILESCC(C)(NOCCNC(C)(C)C(=O)CCn1ccnc1[N+](=O)[O-])C(=O)C=O
InChIInChI=1S/C16H25N5O6/c1-15(2,18-7-10-27-19-16(3,4)13(24)11-22)12(23)5-8-20-9-6-17-14(20)21(25)26/h6,9,11,18-19H,5,7-8,10H2,1-4H3
InChIKeyILLZERKFXBGALN-UHFFFAOYSA-N
XLogP0.19
TPSA145.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

N-[2-[2-[(3-hydroxyimino-2-methylbutan-2-yl)amino]ethoxyamino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine
CID 87813131
methyl 3-(2-nitroimidazol-1-yl)propanoate
CID 15749951
4-[[1-[(4-ethoxy-2-methyl-3-oxobutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
CID 18929161
2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine
CID 164724280
2-[[2-ethyl-2-[[[2-methyl-4-(2-nitroimidazol-1-yl)-3-oxobutan-2-yl]amino]methyl]butyl]amino]-2-methylpropanal
CID 174320334
3-[[2-ethyl-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]butyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-one
CID 22287773
N-[3-[4-[[3-hydroxyimino-2-methyl-4-(2-nitroimidazol-1-yl)butan-2-yl]amino]butylamino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
CID 151870580
N-[2-(2-nitroimidazol-1-yl)ethyl]methanesulfonamide
CID 72712919
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoate
CID 66898323
N-[3-[[2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]-3-methylbutan-2-ylidene]hydroxylamine
CID 85115533
1-ethyl-2-nitroimidazole
CID 19802537
N-methyl-2-(2-nitroimidazol-1-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]ethoxyamino]-2-oxobutanal?
The IUPAC name of 3-methyl-3-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]ethoxyamino]-2-oxobutanal (CID 22073764) is 3-methyl-3-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]ethoxyamino]-2-oxobutanal.
What is the SMILES notation for 3-methyl-3-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]ethoxyamino]-2-oxobutanal?
The canonical SMILES for 3-methyl-3-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]ethoxyamino]-2-oxobutanal is CC(C)(NOCCNC(C)(C)C(=O)CCn1ccnc1[N+](=O)[O-])C(=O)C=O.
What is the InChIKey of 3-methyl-3-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]ethoxyamino]-2-oxobutanal?
The InChIKey is ILLZERKFXBGALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O6/c1-15(2,18-7-10-27-19-16(3,4)13(24)11-22)12(23)5-8-20-9-6-17-14(20)21(25)26/h6,9,11,18-19H,5,7-8,10H2,1-4H3.
What are the key properties of 3-methyl-3-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]ethoxyamino]-2-oxobutanal?
3-methyl-3-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]ethoxyamino]-2-oxobutanal has a molecular weight of 383.41 g/mol, XLogP of 0.19, 13 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-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]ethoxyamino]-2-oxobutanal is sourced from PubChem (CID 22073764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).