tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide

C13H29IN4O2 — CID 109377403

IUPACtert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CCN/C(=N/C)NC)C(=O)OC(C)(C)C.I
InChIInChI=1S/C13H28N4O2.HI/c1-7-9-17(12(18)19-13(2,3)4)10-8-16-11(14-5)15-6;/h7-10H2,1-6H3,(H2,14,15,16);1H
InChIKeyIIPACYKIHAFAFG-UHFFFAOYSA-N
MW400.31 g/mol
LogP2.05
Rot. Bonds5

About tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide

tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide (PubChem CID 109377403) has the molecular formula C13H29IN4O2 and a molecular weight of 400.31 g/mol. Its IUPAC name is tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide
PubChem CID109377403
Molecular FormulaC13H29IN4O2
Molecular Weight400.31 g/mol
Exact Mass400.13
IUPAC Nametert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CCN/C(=N/C)NC)C(=O)OC(C)(C)C.I
InChIInChI=1S/C13H28N4O2.HI/c1-7-9-17(12(18)19-13(2,3)4)10-8-16-11(14-5)15-6;/h7-10H2,1-6H3,(H2,14,15,16);1H
InChIKeyIIPACYKIHAFAFG-UHFFFAOYSA-N
XLogP2.05
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 52.05
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': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide (CID 109377403) is tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide is CCCN(CCN/C(=N/C)NC)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide?
The InChIKey is IIPACYKIHAFAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2.HI/c1-7-9-17(12(18)19-13(2,3)4)10-8-16-11(14-5)15-6;/h7-10H2,1-6H3,(H2,14,15,16);1H.
What are the key properties of tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide?
tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide has a molecular weight of 400.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide is sourced from PubChem (CID 109377403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).