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

C9H20IN3O2 — CID 111424418

IUPACtert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate;hydroiodide
SMILESC/N=C(\NC)NCC(=O)OC(C)(C)C.I
InChIInChI=1S/C9H19N3O2.HI/c1-9(2,3)14-7(13)6-12-8(10-4)11-5;/h6H2,1-5H3,(H2,10,11,12);1H
InChIKeyYDRVNSNIZRMPQP-UHFFFAOYSA-N
MW329.18 g/mol
LogP0.74
Rot. Bonds2

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

tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate;hydroiodide (PubChem CID 111424418) has the molecular formula C9H20IN3O2 and a molecular weight of 329.18 g/mol. Its IUPAC name is tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate;hydroiodide
PubChem CID111424418
Molecular FormulaC9H20IN3O2
Molecular Weight329.18 g/mol
Exact Mass329.06
IUPAC Nametert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate;hydroiodide
SMILESC/N=C(\NC)NCC(=O)OC(C)(C)C.I
InChIInChI=1S/C9H19N3O2.HI/c1-9(2,3)14-7(13)6-12-8(10-4)11-5;/h6H2,1-5H3,(H2,10,11,12);1H
InChIKeyYDRVNSNIZRMPQP-UHFFFAOYSA-N
XLogP0.74
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 50.74
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate;hydroiodide?
The IUPAC name of tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate;hydroiodide (CID 111424418) is tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate;hydroiodide.
What is the SMILES notation for tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate;hydroiodide?
The canonical SMILES for tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate;hydroiodide is C/N=C(\NC)NCC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate;hydroiodide?
The InChIKey is YDRVNSNIZRMPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2.HI/c1-9(2,3)14-7(13)6-12-8(10-4)11-5;/h6H2,1-5H3,(H2,10,11,12);1H.
What are the key properties of tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate;hydroiodide?
tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate;hydroiodide has a molecular weight of 329.18 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate;hydroiodide is sourced from PubChem (CID 111424418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).