tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethyl]-N-methylcarbamate

C18H35ClN2O5 — CID 170368371

IUPACtert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)NCCOCCOCCCCCCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C18H35ClN2O5/c1-18(2,3)26-17(23)21(4)15-16(22)20-10-12-25-14-13-24-11-8-6-5-7-9-19/h5-15H2,1-4H3,(H,20,22)
InChIKeyWBUITAFIUVCYCV-UHFFFAOYSA-N
MW394.94 g/mol
LogP2.80
Rot. Bonds14

About tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 170368371) has the molecular formula C18H35ClN2O5 and a molecular weight of 394.94 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethyl]-N-methylcarbamate
PubChem CID170368371
Molecular FormulaC18H35ClN2O5
Molecular Weight394.94 g/mol
Exact Mass394.22
IUPAC Nametert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)NCCOCCOCCCCCCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C18H35ClN2O5/c1-18(2,3)26-17(23)21(4)15-16(22)20-10-12-25-14-13-24-11-8-6-5-7-9-19/h5-15H2,1-4H3,(H,20,22)
InChIKeyWBUITAFIUVCYCV-UHFFFAOYSA-N
XLogP2.80
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-(dimethylamino)acetamide
CID 170368379
tert-butyl N-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170540588
tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate
CID 153344874
tert-butyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171589315
2-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethoxy]ethyl-triphenylphosphanium iodide
CID 131745688
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]decanamide
CID 129058822
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
tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate
CID 129086852
tert-butyl N-[2-[2-[2-[5-[2-(2-propoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethyl]carbamate
CID 159536089
tert-butyl N-(2-hydrazinyl-2-oxoethyl)-N-methylcarbamate
CID 56698929
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate
CID 118895154

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethyl]-N-methylcarbamate (CID 170368371) is tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethyl]-N-methylcarbamate is CN(CC(=O)NCCOCCOCCCCCCCl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is WBUITAFIUVCYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35ClN2O5/c1-18(2,3)26-17(23)21(4)15-16(22)20-10-12-25-14-13-24-11-8-6-5-7-9-19/h5-15H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 394.94 g/mol, XLogP of 2.80, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 170368371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).