tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide

C16H35IN4O3 — CID 109377962

IUPACtert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CCN/C(N)=N/CCCOCC)C(=O)OC(C)(C)C.I
InChIInChI=1S/C16H34N4O3.HI/c1-6-11-20(15(21)23-16(3,4)5)12-10-19-14(17)18-9-8-13-22-7-2;/h6-13H2,1-5H3,(H3,17,18,19);1H
InChIKeyXXTUJJPPNLJRMM-UHFFFAOYSA-N
MW458.39 g/mol
LogP2.58
Rot. Bonds10

About tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide

tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide (PubChem CID 109377962) has the molecular formula C16H35IN4O3 and a molecular weight of 458.39 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
PubChem CID109377962
Molecular FormulaC16H35IN4O3
Molecular Weight458.39 g/mol
Exact Mass458.18
IUPAC Nametert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CCN/C(N)=N/CCCOCC)C(=O)OC(C)(C)C.I
InChIInChI=1S/C16H34N4O3.HI/c1-6-11-20(15(21)23-16(3,4)5)12-10-19-14(17)18-9-8-13-22-7-2;/h6-13H2,1-5H3,(H3,17,18,19);1H
InChIKeyXXTUJJPPNLJRMM-UHFFFAOYSA-N
XLogP2.58
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide (CID 109377962) is tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide is CCCN(CCN/C(N)=N/CCCOCC)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
The InChIKey is XXTUJJPPNLJRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O3.HI/c1-6-11-20(15(21)23-16(3,4)5)12-10-19-14(17)18-9-8-13-22-7-2;/h6-13H2,1-5H3,(H3,17,18,19);1H.
What are the key properties of tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide is sourced from PubChem (CID 109377962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).