tert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide

C13H29IN4O2 — CID 111096872

IUPACtert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
SMILESCCC/N=C(\N)NCCN(CC)C(=O)OC(C)(C)C.I
InChIInChI=1S/C13H28N4O2.HI/c1-6-8-15-11(14)16-9-10-17(7-2)12(18)19-13(3,4)5;/h6-10H2,1-5H3,(H3,14,15,16);1H
InChIKeyPVBRMYUEGFGKOC-UHFFFAOYSA-N
MW400.31 g/mol
LogP2.18
Rot. Bonds6

About tert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide

tert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide (PubChem CID 111096872) has the molecular formula C13H29IN4O2 and a molecular weight of 400.31 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
PubChem CID111096872
Molecular FormulaC13H29IN4O2
Molecular Weight400.31 g/mol
Exact Mass400.13
IUPAC Nametert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
SMILESCCC/N=C(\N)NCCN(CC)C(=O)OC(C)(C)C.I
InChIInChI=1S/C13H28N4O2.HI/c1-6-8-15-11(14)16-9-10-17(7-2)12(18)19-13(3,4)5;/h6-10H2,1-5H3,(H3,14,15,16);1H
InChIKeyPVBRMYUEGFGKOC-UHFFFAOYSA-N
XLogP2.18
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 52.18
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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Related Compounds

tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109377969
tert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
CID 109377416
tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate
CID 111096126
tert-butyl N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111894418
tert-butyl N-ethyl-N-[2-(methylamino)ethyl]carbamate
CID 89069873
tert-butyl N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111222580
tert-butyl N-[4-[(N'-butylcarbamimidoyl)amino]butan-2-yl]-N-methylcarbamate;hydroiodide
CID 111811577
tert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 110982138
tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111737996
tert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111211620
tert-butyl N-ethyl-N-(2-formamidoethyl)carbamate
CID 177330267
tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate
CID 111044672

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide (CID 111096872) is tert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide is CCC/N=C(\N)NCCN(CC)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide?
The InChIKey is PVBRMYUEGFGKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2.HI/c1-6-8-15-11(14)16-9-10-17(7-2)12(18)19-13(3,4)5;/h6-10H2,1-5H3,(H3,14,15,16);1H.
What are the key properties of tert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide?
tert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide has a molecular weight of 400.31 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111096872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).