tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate

C18H31IN4O3 — CID 90433930

IUPACtert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1I
InChIInChI=1S/C18H31IN4O3/c1-18(2,3)26-17(24)22(5)10-9-21(4)12-14-13-23(20-16(14)19)15-8-6-7-11-25-15/h13,15H,6-12H2,1-5H3
InChIKeyNZLAPZOGWDICIY-UHFFFAOYSA-N
MW478.38 g/mol
LogP3.49
Rot. Bonds6

About tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 90433930) has the molecular formula C18H31IN4O3 and a molecular weight of 478.38 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID90433930
Molecular FormulaC18H31IN4O3
Molecular Weight478.38 g/mol
Exact Mass478.14
IUPAC Nametert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1I
InChIInChI=1S/C18H31IN4O3/c1-18(2,3)26-17(24)22(5)10-9-21(4)12-14-13-23(20-16(14)19)15-8-6-7-11-25-15/h13,15H,6-12H2,1-5H3
InChIKeyNZLAPZOGWDICIY-UHFFFAOYSA-N
XLogP3.49
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (CID 90433930) is tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1I.
What is the InChIKey of tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is NZLAPZOGWDICIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31IN4O3/c1-18(2,3)26-17(24)22(5)10-9-21(4)12-14-13-23(20-16(14)19)15-8-6-7-11-25-15/h13,15H,6-12H2,1-5H3.
What are the key properties of tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 478.38 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 90433930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).