tert-butyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C20H38ClNO6 — CID 171589315

IUPACtert-butyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCOCCOCCCCCCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C20H38ClNO6/c1-19(2,3)27-17(23)22(18(24)28-20(4,5)6)12-14-26-16-15-25-13-10-8-7-9-11-21/h7-16H2,1-6H3
InChIKeyARJNMKBRONLESM-UHFFFAOYSA-N
MW423.98 g/mol
LogP4.99
Rot. Bonds12

About tert-butyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 171589315) has the molecular formula C20H38ClNO6 and a molecular weight of 423.98 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID171589315
Molecular FormulaC20H38ClNO6
Molecular Weight423.98 g/mol
Exact Mass423.24
IUPAC Nametert-butyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCOCCOCCCCCCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C20H38ClNO6/c1-19(2,3)27-17(23)22(18(24)28-20(4,5)6)12-14-26-16-15-25-13-10-8-7-9-11-21/h7-16H2,1-6H3
InChIKeyARJNMKBRONLESM-UHFFFAOYSA-N
XLogP4.99
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.98
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate
CID 129086852
tert-butyl N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175728931
tert-butyl N-[3-(2-hydroxyethoxy)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121383579
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-oxoethyl]-N-methylcarbamate
CID 170368371
5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate
CID 23729656
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-amino-5-chlorophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171765929
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175886823
tert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 10738534
1-chloro-5-(2-methoxyethoxy)pentane
CID 43348436
1-chloro-6-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]hexane
CID 89239780

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 171589315) is tert-butyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(CCOCCOCCCCCCCl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ARJNMKBRONLESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38ClNO6/c1-19(2,3)27-17(23)22(18(24)28-20(4,5)6)12-14-26-16-15-25-13-10-8-7-9-11-21/h7-16H2,1-6H3.
What are the key properties of tert-butyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 423.98 g/mol, XLogP of 4.99, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 171589315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).