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

C11H23N4O3+ — CID 21481937

IUPAC[(butylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium
SMILESCCCCNC(=O)NC(N(C)C(=O)OC)=[N+](C)C
InChIInChI=1S/C11H22N4O3/c1-6-7-8-12-9(16)13-10(14(2)3)15(4)11(17)18-5/h6-8H2,1-5H3,(H,12,16)/p+1
InChIKeyCWCFZKBBEXGUNH-UHFFFAOYSA-O
MW259.33 g/mol
LogP0.41
Rot. Bonds3

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

[(butylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium (PubChem CID 21481937) has the molecular formula C11H23N4O3+ and a molecular weight of 259.33 g/mol. Its IUPAC name is [(butylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium.

Molecular Properties

Compound Name[(butylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium
PubChem CID21481937
Molecular FormulaC11H23N4O3+
Molecular Weight259.33 g/mol
Exact Mass259.18
IUPAC Name[(butylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium
SMILESCCCCNC(=O)NC(N(C)C(=O)OC)=[N+](C)C
InChIInChI=1S/C11H22N4O3/c1-6-7-8-12-9(16)13-10(14(2)3)15(4)11(17)18-5/h6-8H2,1-5H3,(H,12,16)/p+1
InChIKeyCWCFZKBBEXGUNH-UHFFFAOYSA-O
XLogP0.41
TPSA73.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(butylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium?
The IUPAC name of [(butylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium (CID 21481937) is [(butylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium.
What is the SMILES notation for [(butylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium?
The canonical SMILES for [(butylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium is CCCCNC(=O)NC(N(C)C(=O)OC)=[N+](C)C.
What is the InChIKey of [(butylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium?
The InChIKey is CWCFZKBBEXGUNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H22N4O3/c1-6-7-8-12-9(16)13-10(14(2)3)15(4)11(17)18-5/h6-8H2,1-5H3,(H,12,16)/p+1.
What are the key properties of [(butylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium?
[(butylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium has a molecular weight of 259.33 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(butylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-dimethylazanium is sourced from PubChem (CID 21481937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).