[(cyclohexylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium

C13H25N4O3+ — CID 21326502

IUPAC[(cyclohexylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium
SMILESCOC(=O)N(C)C(NC(=O)NC1CCCCC1)=[N+](C)C
InChIInChI=1S/C13H24N4O3/c1-16(2)12(17(3)13(19)20-4)15-11(18)14-10-8-6-5-7-9-10/h10H,5-9H2,1-4H3,(H,14,18)/p+1
InChIKeyYANNEYNMODQRLW-UHFFFAOYSA-O
MW285.37 g/mol
LogP0.94
Rot. Bonds1

About [(cyclohexylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium

[(cyclohexylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium (PubChem CID 21326502) has the molecular formula C13H25N4O3+ and a molecular weight of 285.37 g/mol. Its IUPAC name is [(cyclohexylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium.

Molecular Properties

Compound Name[(cyclohexylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium
PubChem CID21326502
Molecular FormulaC13H25N4O3+
Molecular Weight285.37 g/mol
Exact Mass285.19
IUPAC Name[(cyclohexylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium
SMILESCOC(=O)N(C)C(NC(=O)NC1CCCCC1)=[N+](C)C
InChIInChI=1S/C13H24N4O3/c1-16(2)12(17(3)13(19)20-4)15-11(18)14-10-8-6-5-7-9-10/h10H,5-9H2,1-4H3,(H,14,18)/p+1
InChIKeyYANNEYNMODQRLW-UHFFFAOYSA-O
XLogP0.94
TPSA73.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(cyclohexylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium?
The IUPAC name of [(cyclohexylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium (CID 21326502) is [(cyclohexylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium.
What is the SMILES notation for [(cyclohexylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium?
The canonical SMILES for [(cyclohexylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium is COC(=O)N(C)C(NC(=O)NC1CCCCC1)=[N+](C)C.
What is the InChIKey of [(cyclohexylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium?
The InChIKey is YANNEYNMODQRLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H24N4O3/c1-16(2)12(17(3)13(19)20-4)15-11(18)14-10-8-6-5-7-9-10/h10H,5-9H2,1-4H3,(H,14,18)/p+1.
What are the key properties of [(cyclohexylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium?
[(cyclohexylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium has a molecular weight of 285.37 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(cyclohexylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium is sourced from PubChem (CID 21326502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).