tert-butyl N-(N-butyl-N'-methylcarbamimidoyl)carbamate

C11H23N3O2 — CID 167252121

IUPACtert-butyl N-(N-butyl-N'-methylcarbamimidoyl)carbamate
SMILESCCCCN/C(=N\C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H23N3O2/c1-6-7-8-13-9(12-5)14-10(15)16-11(2,3)4/h6-8H2,1-5H3,(H2,12,13,14,15)
InChIKeyHXMAKRXVIMFLCK-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.89
Rot. Bonds3

About tert-butyl N-(N-butyl-N'-methylcarbamimidoyl)carbamate

tert-butyl N-(N-butyl-N'-methylcarbamimidoyl)carbamate (PubChem CID 167252121) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl N-(N-butyl-N'-methylcarbamimidoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(N-butyl-N'-methylcarbamimidoyl)carbamate
PubChem CID167252121
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Nametert-butyl N-(N-butyl-N'-methylcarbamimidoyl)carbamate
SMILESCCCCN/C(=N\C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H23N3O2/c1-6-7-8-13-9(12-5)14-10(15)16-11(2,3)4/h6-8H2,1-5H3,(H2,12,13,14,15)
InChIKeyHXMAKRXVIMFLCK-UHFFFAOYSA-N
XLogP1.89
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.89
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(N-butyl-N'-methylcarbamimidoyl)carbamate?
The IUPAC name of tert-butyl N-(N-butyl-N'-methylcarbamimidoyl)carbamate (CID 167252121) is tert-butyl N-(N-butyl-N'-methylcarbamimidoyl)carbamate.
What is the SMILES notation for tert-butyl N-(N-butyl-N'-methylcarbamimidoyl)carbamate?
The canonical SMILES for tert-butyl N-(N-butyl-N'-methylcarbamimidoyl)carbamate is CCCCN/C(=N\C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(N-butyl-N'-methylcarbamimidoyl)carbamate?
The InChIKey is HXMAKRXVIMFLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-6-7-8-13-9(12-5)14-10(15)16-11(2,3)4/h6-8H2,1-5H3,(H2,12,13,14,15).
What are the key properties of tert-butyl N-(N-butyl-N'-methylcarbamimidoyl)carbamate?
tert-butyl N-(N-butyl-N'-methylcarbamimidoyl)carbamate has a molecular weight of 229.32 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(N-butyl-N'-methylcarbamimidoyl)carbamate is sourced from PubChem (CID 167252121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).