tert-butyl N-[2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]carbamate

C17H29IN4O3 — CID 140775204

IUPACtert-butyl N-[2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCCc1cn(C2CCCCO2)nc1I
InChIInChI=1S/C17H29IN4O3/c1-17(2,3)25-16(23)20-10-9-19-8-7-13-12-22(21-15(13)18)14-6-4-5-11-24-14/h12,14,19H,4-11H2,1-3H3,(H,20,23)
InChIKeyOMEIVSYVWQCSBL-UHFFFAOYSA-N
MW464.35 g/mol
LogP2.84
Rot. Bonds7

About tert-butyl N-[2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]carbamate

tert-butyl N-[2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]carbamate (PubChem CID 140775204) has the molecular formula C17H29IN4O3 and a molecular weight of 464.35 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]carbamate
PubChem CID140775204
Molecular FormulaC17H29IN4O3
Molecular Weight464.35 g/mol
Exact Mass464.13
IUPAC Nametert-butyl N-[2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCCc1cn(C2CCCCO2)nc1I
InChIInChI=1S/C17H29IN4O3/c1-17(2,3)25-16(23)20-10-9-19-8-7-13-12-22(21-15(13)18)14-6-4-5-11-24-14/h12,14,19H,4-11H2,1-3H3,(H,20,23)
InChIKeyOMEIVSYVWQCSBL-UHFFFAOYSA-N
XLogP2.84
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-amino-2-(1-methyl-1H-pyrazol-4-yl)ethyl]carbamate
CID 165832915
tert-butyl 3-(1-methyl-1H-pyrazol-4-yl)piperazine-1-carboxylate
CID 75422429
tert-butyl N-[2-(1-methylpyrazol-4-yl)-2-(oxan-4-yl)ethyl]carbamate
CID 86716233
tert-butyl N-[2-(4-ethylpyrazol-1-yl)ethyl]carbamate
CID 90396336
2-[[3-Iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethylcarbamic acid
CID 90424903
2-[[3-Iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
CID 90425522
(2-{[3-Iodo-1-(tetrahydropyran-2-yl)-1H-pyrazol-4-ylmethyl]-methylamino}-ethyl)-methyl-carbamic acid tert-butyl ester
CID 90433930
tert-butyl(2-(((3-iodo-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-4-yl)methyl)(methyl)amino)ethyl)carbamate
CID 90433946
2-[2-[3-Iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl-methylcarbamic acid
CID 90461090
2-[2-[3-Iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethylcarbamic acid
CID 90461112
tert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate
CID 90461440
tert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
CID 90463379

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]carbamate (CID 140775204) is tert-butyl N-[2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNCCc1cn(C2CCCCO2)nc1I.
What is the InChIKey of tert-butyl N-[2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]carbamate?
The InChIKey is OMEIVSYVWQCSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29IN4O3/c1-17(2,3)25-16(23)20-10-9-19-8-7-13-12-22(21-15(13)18)14-6-4-5-11-24-14/h12,14,19H,4-11H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl N-[2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]carbamate?
tert-butyl N-[2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]carbamate has a molecular weight of 464.35 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]carbamate is sourced from PubChem (CID 140775204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).