4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoyl]-N-hydroxy-1H-imidazol-5-amine oxide

C12H18N4O7 — CID 21142504

IUPAC4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoyl]-N-hydroxy-1H-imidazol-5-amine oxide
SMILESCCOC(=O)CC(NC(=O)c1nc[nH]c1[NH+]([O-])O)C(=O)OCC
InChIInChI=1S/C12H18N4O7/c1-3-22-8(17)5-7(12(19)23-4-2)15-11(18)9-10(16(20)21)14-6-13-9/h6-7,16,20H,3-5H2,1-2H3,(H,13,14)(H,15,18)
InChIKeyUUWBEHGTAXXJQO-UHFFFAOYSA-N
MW330.30 g/mol
LogP-1.57
Rot. Bonds8

About 4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoyl]-N-hydroxy-1H-imidazol-5-amine oxide

4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoyl]-N-hydroxy-1H-imidazol-5-amine oxide (PubChem CID 21142504) has the molecular formula C12H18N4O7 and a molecular weight of 330.30 g/mol. Its IUPAC name is 4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoyl]-N-hydroxy-1H-imidazol-5-amine oxide.

Molecular Properties

Compound Name4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoyl]-N-hydroxy-1H-imidazol-5-amine oxide
PubChem CID21142504
Molecular FormulaC12H18N4O7
Molecular Weight330.30 g/mol
Exact Mass330.12
IUPAC Name4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoyl]-N-hydroxy-1H-imidazol-5-amine oxide
SMILESCCOC(=O)CC(NC(=O)c1nc[nH]c1[NH+]([O-])O)C(=O)OCC
InChIInChI=1S/C12H18N4O7/c1-3-22-8(17)5-7(12(19)23-4-2)15-11(18)9-10(16(20)21)14-6-13-9/h6-7,16,20H,3-5H2,1-2H3,(H,13,14)(H,15,18)
InChIKeyUUWBEHGTAXXJQO-UHFFFAOYSA-N
XLogP-1.57
TPSA158.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 5-1.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5(4)-Amino-4(5)-imidazolecarboxamide ureidosuccinate
CID 23620357
diethyl 2-[(4-nitro-1H-imidazole-5-carbonyl)amino]butanedioate
CID 135408975
butyl 2-[[4-[(2-butoxy-2-oxo-ethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
CID 510523
ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate
CID 135408973
diethyl (2S)-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]pentanedioate
CID 135408976
ethyl 2-[[5-[(E)-dimethylaminoazo]-1H-imidazole-4-carbonyl]amino]acetate
CID 135499314
diethyl 2-[[5-[(E)-dimethylaminoazo]-1H-imidazole-4-carbonyl]amino]butanedioate
CID 135499317
ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
CID 101216750
5-Amino-4-imidazolecarboxamide ureidosuccinate
CID 36978
ethyl 2-[[4-(dimethylaminodiazenyl)-1H-imidazole-5-carbonyl]amino]acetate
CID 374093
ethyl 2-[[4-(dimethylaminodiazenyl)-1H-imidazole-5-carbonyl]amino]-3-methylbutanoate
CID 374094
diethyl 2-[[4-(dimethylaminodiazenyl)-1H-imidazole-5-carbonyl]amino]butanedioate
CID 374096

Frequently Asked Questions

What is the IUPAC name of 4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoyl]-N-hydroxy-1H-imidazol-5-amine oxide?
The IUPAC name of 4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoyl]-N-hydroxy-1H-imidazol-5-amine oxide (CID 21142504) is 4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoyl]-N-hydroxy-1H-imidazol-5-amine oxide.
What is the SMILES notation for 4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoyl]-N-hydroxy-1H-imidazol-5-amine oxide?
The canonical SMILES for 4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoyl]-N-hydroxy-1H-imidazol-5-amine oxide is CCOC(=O)CC(NC(=O)c1nc[nH]c1[NH+]([O-])O)C(=O)OCC.
What is the InChIKey of 4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoyl]-N-hydroxy-1H-imidazol-5-amine oxide?
The InChIKey is UUWBEHGTAXXJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O7/c1-3-22-8(17)5-7(12(19)23-4-2)15-11(18)9-10(16(20)21)14-6-13-9/h6-7,16,20H,3-5H2,1-2H3,(H,13,14)(H,15,18).
What are the key properties of 4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoyl]-N-hydroxy-1H-imidazol-5-amine oxide?
4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoyl]-N-hydroxy-1H-imidazol-5-amine oxide has a molecular weight of 330.30 g/mol, XLogP of -1.57, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoyl]-N-hydroxy-1H-imidazol-5-amine oxide is sourced from PubChem (CID 21142504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).