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

C18H31IN4O3 — CID 140658094

IUPAC2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OCCNCCc1cn(C2CCCCO2)nc1I)C(C)(C)C
InChIInChI=1S/C18H31IN4O3/c1-18(2,3)22(4)17(24)26-12-10-20-9-8-14-13-23(21-16(14)19)15-7-5-6-11-25-15/h13,15,20H,5-12H2,1-4H3
InChIKeyAVXLDWSLYRODEM-UHFFFAOYSA-N
MW478.38 g/mol
LogP3.19
Rot. Bonds7

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

2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl N-tert-butyl-N-methylcarbamate (PubChem CID 140658094) has the molecular formula C18H31IN4O3 and a molecular weight of 478.38 g/mol. Its IUPAC name is 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl N-tert-butyl-N-methylcarbamate.

Molecular Properties

Compound Name2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl N-tert-butyl-N-methylcarbamate
PubChem CID140658094
Molecular FormulaC18H31IN4O3
Molecular Weight478.38 g/mol
Exact Mass478.14
IUPAC Name2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OCCNCCc1cn(C2CCCCO2)nc1I)C(C)(C)C
InChIInChI=1S/C18H31IN4O3/c1-18(2,3)22(4)17(24)26-12-10-20-9-8-14-13-23(21-16(14)19)15-7-5-6-11-25-15/h13,15,20H,5-12H2,1-4H3
InChIKeyAVXLDWSLYRODEM-UHFFFAOYSA-N
XLogP3.19
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
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-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]carbamate
CID 140775204
2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl-methylcarbamic acid
CID 90461090
tert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate
CID 90461440
tert-butyl N-[2-[2-[3-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-methylcarbamate
CID 141424758
N-[2-[methyl-[[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]formamide
CID 129210554
ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 156901509
methyl 5-[ethyl(methyl)carbamoyl]-6,6-dimethyl-3-[4-[[methyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 131985935
methyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 167451213
tert-butyl N-[2-[2-[4-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-3-yl]ethylamino]ethyl]-N-methylcarbamate
CID 141424744
1-[3-(3-aminopropoxy)-1-(oxan-2-yl)pyrazol-4-yl]ethanone
CID 178106750
3-ethyl-4-iodo-1-(oxan-2-yl)pyrazole
CID 171763261
methyl 2-[5-amino-2-(oxan-2-yl)indazol-4-yl]acetate
CID 23134409

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl N-tert-butyl-N-methylcarbamate?
The IUPAC name of 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl N-tert-butyl-N-methylcarbamate (CID 140658094) is 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl N-tert-butyl-N-methylcarbamate.
What is the SMILES notation for 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl N-tert-butyl-N-methylcarbamate?
The canonical SMILES for 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl N-tert-butyl-N-methylcarbamate is CN(C(=O)OCCNCCc1cn(C2CCCCO2)nc1I)C(C)(C)C.
What is the InChIKey of 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl N-tert-butyl-N-methylcarbamate?
The InChIKey is AVXLDWSLYRODEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31IN4O3/c1-18(2,3)22(4)17(24)26-12-10-20-9-8-14-13-23(21-16(14)19)15-7-5-6-11-25-15/h13,15,20H,5-12H2,1-4H3.
What are the key properties of 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl N-tert-butyl-N-methylcarbamate?
2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl N-tert-butyl-N-methylcarbamate has a molecular weight of 478.38 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 140658094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).