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

C13H28N4O2 — CID 109377404

IUPACtert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(=N/C)NC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H28N4O2/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)
InChIKeyPIENLQBUHPCPEP-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.43
Rot. Bonds5

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

tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate (PubChem CID 109377404) has the molecular formula C13H28N4O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
PubChem CID109377404
Molecular FormulaC13H28N4O2
Molecular Weight272.39 g/mol
Exact Mass272.22
IUPAC Nametert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(=N/C)NC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H28N4O2/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)
InChIKeyPIENLQBUHPCPEP-UHFFFAOYSA-N
XLogP1.43
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.43
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate (CID 109377404) is tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate is CCCN(CCN/C(=N/C)NC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate?
The InChIKey is PIENLQBUHPCPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2/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).
What are the key properties of tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate has a molecular weight of 272.39 g/mol, XLogP of 1.43, 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 is sourced from PubChem (CID 109377404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).