diethyl 2-[[4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonyl]amino]butanedioate

C14H22N6O5 — CID 135499317

IUPACdiethyl 2-[[4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonyl]amino]butanedioate
SMILESCCOC(=O)CC(NC(=O)c1[nH]cnc1/N=N/N(C)C)C(=O)OCC
InChIInChI=1S/C14H22N6O5/c1-5-24-10(21)7-9(14(23)25-6-2)17-13(22)11-12(16-8-15-11)18-19-20(3)4/h8-9H,5-7H2,1-4H3,(H,15,16)(H,17,22)/b19-18+
InChIKeyHQUKRJPQPMDVBB-VHEBQXMUSA-N
MW354.37 g/mol
LogP0.58
Rot. Bonds9

About diethyl 2-[[4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonyl]amino]butanedioate

diethyl 2-[[4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonyl]amino]butanedioate (PubChem CID 135499317) has the molecular formula C14H22N6O5 and a molecular weight of 354.37 g/mol. Its IUPAC name is diethyl 2-[[4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonyl]amino]butanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonyl]amino]butanedioate
PubChem CID135499317
Molecular FormulaC14H22N6O5
Molecular Weight354.37 g/mol
Exact Mass354.17
IUPAC Namediethyl 2-[[4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonyl]amino]butanedioate
SMILESCCOC(=O)CC(NC(=O)c1[nH]cnc1/N=N/N(C)C)C(=O)OCC
InChIInChI=1S/C14H22N6O5/c1-5-24-10(21)7-9(14(23)25-6-2)17-13(22)11-12(16-8-15-11)18-19-20(3)4/h8-9H,5-7H2,1-4H3,(H,15,16)(H,17,22)/b19-18+
InChIKeyHQUKRJPQPMDVBB-VHEBQXMUSA-N
XLogP0.58
TPSA138.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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 diethyl 2-[[4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonyl]amino]butanedioate?
The IUPAC name of diethyl 2-[[4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonyl]amino]butanedioate (CID 135499317) is diethyl 2-[[4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonyl]amino]butanedioate.
What is the SMILES notation for diethyl 2-[[4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonyl]amino]butanedioate?
The canonical SMILES for diethyl 2-[[4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonyl]amino]butanedioate is CCOC(=O)CC(NC(=O)c1[nH]cnc1/N=N/N(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonyl]amino]butanedioate?
The InChIKey is HQUKRJPQPMDVBB-VHEBQXMUSA-N. The full InChI is InChI=1S/C14H22N6O5/c1-5-24-10(21)7-9(14(23)25-6-2)17-13(22)11-12(16-8-15-11)18-19-20(3)4/h8-9H,5-7H2,1-4H3,(H,15,16)(H,17,22)/b19-18+.
What are the key properties of diethyl 2-[[4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonyl]amino]butanedioate?
diethyl 2-[[4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonyl]amino]butanedioate has a molecular weight of 354.37 g/mol, XLogP of 0.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonyl]amino]butanedioate is sourced from PubChem (CID 135499317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).