tert-butyl N-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide

C15H33IN4O3 — CID 109377960

IUPACtert-butyl N-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CC/N=C(\N)NC(C)COC)C(=O)OC(C)(C)C.I
InChIInChI=1S/C15H32N4O3.HI/c1-7-9-19(14(20)22-15(3,4)5)10-8-17-13(16)18-12(2)11-21-6;/h12H,7-11H2,1-6H3,(H3,16,17,18);1H
InChIKeyFABYQQJGBCSAHX-UHFFFAOYSA-N
MW444.36 g/mol
LogP2.19
Rot. Bonds8

About tert-butyl N-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide

tert-butyl N-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide (PubChem CID 109377960) has the molecular formula C15H33IN4O3 and a molecular weight of 444.36 g/mol. Its IUPAC name is tert-butyl N-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
PubChem CID109377960
Molecular FormulaC15H33IN4O3
Molecular Weight444.36 g/mol
Exact Mass444.16
IUPAC Nametert-butyl N-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CC/N=C(\N)NC(C)COC)C(=O)OC(C)(C)C.I
InChIInChI=1S/C15H32N4O3.HI/c1-7-9-19(14(20)22-15(3,4)5)10-8-17-13(16)18-12(2)11-21-6;/h12H,7-11H2,1-6H3,(H3,16,17,18);1H
InChIKeyFABYQQJGBCSAHX-UHFFFAOYSA-N
XLogP2.19
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide (CID 109377960) is tert-butyl N-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide is CCCN(CC/N=C(\N)NC(C)COC)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?
The InChIKey is FABYQQJGBCSAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O3.HI/c1-7-9-19(14(20)22-15(3,4)5)10-8-17-13(16)18-12(2)11-21-6;/h12H,7-11H2,1-6H3,(H3,16,17,18);1H.
What are the key properties of tert-butyl N-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?
tert-butyl N-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide has a molecular weight of 444.36 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide is sourced from PubChem (CID 109377960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).