butyl 4-[(E)-[butyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxylate

C13H23N5O2 — CID 135478670

IUPACbutyl 4-[(E)-[butyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxylate
SMILESCCCCOC(=O)c1[nH]cnc1/N=N/N(C)CCCC
InChIInChI=1S/C13H23N5O2/c1-4-6-8-18(3)17-16-12-11(14-10-15-12)13(19)20-9-7-5-2/h10H,4-9H2,1-3H3,(H,14,15)/b17-16+
InChIKeyKZIPJTFLZWWFTL-WUKNDPDISA-N
MW281.36 g/mol
LogP3.10
Rot. Bonds9

About butyl 4-[(E)-[butyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxylate

butyl 4-[(E)-[butyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxylate (PubChem CID 135478670) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is butyl 4-[(E)-[butyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(E)-[butyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxylate
PubChem CID135478670
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Namebutyl 4-[(E)-[butyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxylate
SMILESCCCCOC(=O)c1[nH]cnc1/N=N/N(C)CCCC
InChIInChI=1S/C13H23N5O2/c1-4-6-8-18(3)17-16-12-11(14-10-15-12)13(19)20-9-7-5-2/h10H,4-9H2,1-3H3,(H,14,15)/b17-16+
InChIKeyKZIPJTFLZWWFTL-WUKNDPDISA-N
XLogP3.10
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[hydroxymethyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxamide
CID 135518056
ethyl 4-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxylate
CID 68724798
butyl 5-methyl-1H-imidazole-4-carboxylate
CID 21401480
4-[(E)-[acetyl(2-fluoroethyl)amino]diazenyl]-1H-imidazole-5-carboxamide
CID 166540383
butyl 1H-imidazole-5-carboxylate
CID 22988126
butyl 1H-imidazo[4,5-b]pyridine-6-carboxylate
CID 177060791
4-O-(5-carbamoyl-1H-imidazol-4-yl) 1-O-octyl benzene-1,4-dicarboxylate
CID 54106825
4-[(E)-[bis(prop-2-enyl)amino]diazenyl]-1H-imidazole-5-carboxamide
CID 135459437
ethyl 4-(pentylamino)-1H-imidazole-5-carboxylate
CID 68604330
octyl 5-nitro-1H-imidazole-4-carboxylate
CID 135436097
butyl 7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate
CID 141357362
dibutyl pyridine-2,5-dicarboxylate
CID 4266603

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(E)-[butyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxylate?
The IUPAC name of butyl 4-[(E)-[butyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxylate (CID 135478670) is butyl 4-[(E)-[butyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for butyl 4-[(E)-[butyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for butyl 4-[(E)-[butyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxylate is CCCCOC(=O)c1[nH]cnc1/N=N/N(C)CCCC.
What is the InChIKey of butyl 4-[(E)-[butyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxylate?
The InChIKey is KZIPJTFLZWWFTL-WUKNDPDISA-N. The full InChI is InChI=1S/C13H23N5O2/c1-4-6-8-18(3)17-16-12-11(14-10-15-12)13(19)20-9-7-5-2/h10H,4-9H2,1-3H3,(H,14,15)/b17-16+.
What are the key properties of butyl 4-[(E)-[butyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxylate?
butyl 4-[(E)-[butyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(E)-[butyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 135478670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).