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

C12H20IN3O2 — CID 66733720

IUPACtert-butyl N-[2-(2-ethyl-4-iodoimidazol-1-yl)ethyl]carbamate
SMILESCCc1nc(I)cn1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H20IN3O2/c1-5-10-15-9(13)8-16(10)7-6-14-11(17)18-12(2,3)4/h8H,5-7H2,1-4H3,(H,14,17)
InChIKeyQHDUALDWGIHBAO-UHFFFAOYSA-N
MW365.22 g/mol
LogP2.57
Rot. Bonds4

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

tert-butyl N-[2-(2-ethyl-4-iodoimidazol-1-yl)ethyl]carbamate (PubChem CID 66733720) has the molecular formula C12H20IN3O2 and a molecular weight of 365.22 g/mol. Its IUPAC name is tert-butyl N-[2-(2-ethyl-4-iodoimidazol-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-ethyl-4-iodoimidazol-1-yl)ethyl]carbamate
PubChem CID66733720
Molecular FormulaC12H20IN3O2
Molecular Weight365.22 g/mol
Exact Mass365.06
IUPAC Nametert-butyl N-[2-(2-ethyl-4-iodoimidazol-1-yl)ethyl]carbamate
SMILESCCc1nc(I)cn1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H20IN3O2/c1-5-10-15-9(13)8-16(10)7-6-14-11(17)18-12(2,3)4/h8H,5-7H2,1-4H3,(H,14,17)
InChIKeyQHDUALDWGIHBAO-UHFFFAOYSA-N
XLogP2.57
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 52.57
H-Bond Donors ≤ 51
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-(2-ethyl-4-iodoimidazol-1-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-ethyl-4-iodoimidazol-1-yl)ethyl]carbamate (CID 66733720) is tert-butyl N-[2-(2-ethyl-4-iodoimidazol-1-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-ethyl-4-iodoimidazol-1-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-ethyl-4-iodoimidazol-1-yl)ethyl]carbamate is CCc1nc(I)cn1CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(2-ethyl-4-iodoimidazol-1-yl)ethyl]carbamate?
The InChIKey is QHDUALDWGIHBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20IN3O2/c1-5-10-15-9(13)8-16(10)7-6-14-11(17)18-12(2,3)4/h8H,5-7H2,1-4H3,(H,14,17).
What are the key properties of tert-butyl N-[2-(2-ethyl-4-iodoimidazol-1-yl)ethyl]carbamate?
tert-butyl N-[2-(2-ethyl-4-iodoimidazol-1-yl)ethyl]carbamate has a molecular weight of 365.22 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-ethyl-4-iodoimidazol-1-yl)ethyl]carbamate is sourced from PubChem (CID 66733720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).