tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate

C17H33ClN2O6 — CID 153344874

IUPACtert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate
SMILESCC(C)(C)OC(=O)NOCC(=O)NCCOCCOCCCCCCCl
InChIInChI=1S/C17H33ClN2O6/c1-17(2,3)26-16(22)20-25-14-15(21)19-9-11-24-13-12-23-10-7-5-4-6-8-18/h4-14H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyXWMVGVDRWNUDCL-UHFFFAOYSA-N
MW396.91 g/mol
LogP2.39
Rot. Bonds15

About tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate

tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate (PubChem CID 153344874) has the molecular formula C17H33ClN2O6 and a molecular weight of 396.91 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate
PubChem CID153344874
Molecular FormulaC17H33ClN2O6
Molecular Weight396.91 g/mol
Exact Mass396.20
IUPAC Nametert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate
SMILESCC(C)(C)OC(=O)NOCC(=O)NCCOCCOCCCCCCCl
InChIInChI=1S/C17H33ClN2O6/c1-17(2,3)26-16(22)20-25-14-15(21)19-9-11-24-13-12-23-10-7-5-4-6-8-18/h4-14H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyXWMVGVDRWNUDCL-UHFFFAOYSA-N
XLogP2.39
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.91
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[2-[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate
CID 59658355
tert-butyl N-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170540588
tert-butyl N-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate
CID 121257831
tert-butyl N-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate
CID 123612457
methyl 2-[2-[2-[[2-[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetate
CID 146808524
tert-butyl N-[2-[2-[2-[2-[2-[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate
CID 58341968
tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethyl]-N-methylcarbamate
CID 170368371
tert-butyl N-[2-(2-aminoethylamino)-2-oxoethoxy]carbamate
CID 87181188
tert-butyl N-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethyl]carbamate
CID 177120478
8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctanoic acid
CID 134514732
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166851289
tert-butyl N-[2-[2-[2-[5-[2-(2-propoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethyl]carbamate
CID 159536089

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate (CID 153344874) is tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate is CC(C)(C)OC(=O)NOCC(=O)NCCOCCOCCCCCCCl.
What is the InChIKey of tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate?
The InChIKey is XWMVGVDRWNUDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33ClN2O6/c1-17(2,3)26-16(22)20-25-14-15(21)19-9-11-24-13-12-23-10-7-5-4-6-8-18/h4-14H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate?
tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate has a molecular weight of 396.91 g/mol, XLogP of 2.39, 15 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-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate is sourced from PubChem (CID 153344874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).