tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]-N-propylcarbamate

C13H22IN3O2 — CID 58474616

IUPACtert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]-N-propylcarbamate
SMILESCCCN(CCn1cnc(I)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22IN3O2/c1-5-6-17(12(18)19-13(2,3)4)8-7-16-9-11(14)15-10-16/h9-10H,5-8H2,1-4H3
InChIKeyIQNRDPQAAYYLHB-UHFFFAOYSA-N
MW379.24 g/mol
LogP3.13
Rot. Bonds5

About tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]-N-propylcarbamate

tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]-N-propylcarbamate (PubChem CID 58474616) has the molecular formula C13H22IN3O2 and a molecular weight of 379.24 g/mol. Its IUPAC name is tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]-N-propylcarbamate
PubChem CID58474616
Molecular FormulaC13H22IN3O2
Molecular Weight379.24 g/mol
Exact Mass379.08
IUPAC Nametert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]-N-propylcarbamate
SMILESCCCN(CCn1cnc(I)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22IN3O2/c1-5-6-17(12(18)19-13(2,3)4)8-7-16-9-11(14)15-10-16/h9-10H,5-8H2,1-4H3
InChIKeyIQNRDPQAAYYLHB-UHFFFAOYSA-N
XLogP3.13
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]-N-propylcarbamate (CID 58474616) is tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]-N-propylcarbamate is CCCN(CCn1cnc(I)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]-N-propylcarbamate?
The InChIKey is IQNRDPQAAYYLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22IN3O2/c1-5-6-17(12(18)19-13(2,3)4)8-7-16-9-11(14)15-10-16/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]-N-propylcarbamate?
tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]-N-propylcarbamate has a molecular weight of 379.24 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]-N-propylcarbamate is sourced from PubChem (CID 58474616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).