tert-butyl N-[6-[[3-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]oxy]hexyl]carbamate;2-chloro-3-[2-(oxan-2-yloxy)ethoxy]pyridine

C35H54ClN3O9 — CID 160607731

IUPACtert-butyl N-[6-[[3-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]oxy]hexyl]carbamate;2-chloro-3-[2-(oxan-2-yloxy)ethoxy]pyridine
SMILESCC(C)(C)OC(=O)NCCCCCCOc1ncccc1OCCOC1CCCCO1.Clc1ncccc1OCCOC1CCCCO1
InChIInChI=1S/C23H38N2O6.C12H16ClNO3/c1-23(2,3)31-22(26)25-13-7-4-5-8-16-30-21-19(11-10-14-24-21)27-17-18-29-20-12-6-9-15-28-20;13-12-10(4-3-6-14-12)15-8-9-17-11-5-1-2-7-16-11/h10-11,14,20H,4-9,12-13,15-18H2,1-3H3,(H,25,26);3-4,6,11H,1-2,5,7-9H2
InChIKeyRFCHFTVZPGIGPI-UHFFFAOYSA-N
MW696.28 g/mol
LogP7.12
Rot. Bonds18

About tert-butyl N-[6-[[3-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]oxy]hexyl]carbamate;2-chloro-3-[2-(oxan-2-yloxy)ethoxy]pyridine

tert-butyl N-[6-[[3-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]oxy]hexyl]carbamate;2-chloro-3-[2-(oxan-2-yloxy)ethoxy]pyridine (PubChem CID 160607731) has the molecular formula C35H54ClN3O9 and a molecular weight of 696.28 g/mol. Its IUPAC name is tert-butyl N-[6-[[3-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]oxy]hexyl]carbamate;2-chloro-3-[2-(oxan-2-yloxy)ethoxy]pyridine.

Molecular Properties

Compound Nametert-butyl N-[6-[[3-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]oxy]hexyl]carbamate;2-chloro-3-[2-(oxan-2-yloxy)ethoxy]pyridine
PubChem CID160607731
Molecular FormulaC35H54ClN3O9
Molecular Weight696.28 g/mol
Exact Mass695.35
IUPAC Nametert-butyl N-[6-[[3-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]oxy]hexyl]carbamate;2-chloro-3-[2-(oxan-2-yloxy)ethoxy]pyridine
SMILESCC(C)(C)OC(=O)NCCCCCCOc1ncccc1OCCOC1CCCCO1.Clc1ncccc1OCCOC1CCCCO1
InChIInChI=1S/C23H38N2O6.C12H16ClNO3/c1-23(2,3)31-22(26)25-13-7-4-5-8-16-30-21-19(11-10-14-24-21)27-17-18-29-20-12-6-9-15-28-20;13-12-10(4-3-6-14-12)15-8-9-17-11-5-1-2-7-16-11/h10-11,14,20H,4-9,12-13,15-18H2,1-3H3,(H,25,26);3-4,6,11H,1-2,5,7-9H2
InChIKeyRFCHFTVZPGIGPI-UHFFFAOYSA-N
XLogP7.12
TPSA128.72 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.28
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
2-chloro-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid
CID 146457189
2-hydroxy-1-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
CID 71216693
2-[4-(oxan-2-yloxy)butoxy]benzoate
CID 22152020
methyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate
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CID 11087925
benzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine
CID 175930994
tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883686
tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate
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tert-butyl N-[5-(2-ethoxy-3-pyridinyl)-5-oxopentyl]carbamate
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bis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate
CID 10941543
methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 126507881

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[3-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]oxy]hexyl]carbamate;2-chloro-3-[2-(oxan-2-yloxy)ethoxy]pyridine?
The IUPAC name of tert-butyl N-[6-[[3-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]oxy]hexyl]carbamate;2-chloro-3-[2-(oxan-2-yloxy)ethoxy]pyridine (CID 160607731) is tert-butyl N-[6-[[3-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]oxy]hexyl]carbamate;2-chloro-3-[2-(oxan-2-yloxy)ethoxy]pyridine.
What is the SMILES notation for tert-butyl N-[6-[[3-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]oxy]hexyl]carbamate;2-chloro-3-[2-(oxan-2-yloxy)ethoxy]pyridine?
The canonical SMILES for tert-butyl N-[6-[[3-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]oxy]hexyl]carbamate;2-chloro-3-[2-(oxan-2-yloxy)ethoxy]pyridine is CC(C)(C)OC(=O)NCCCCCCOc1ncccc1OCCOC1CCCCO1.Clc1ncccc1OCCOC1CCCCO1.
What is the InChIKey of tert-butyl N-[6-[[3-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]oxy]hexyl]carbamate;2-chloro-3-[2-(oxan-2-yloxy)ethoxy]pyridine?
The InChIKey is RFCHFTVZPGIGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O6.C12H16ClNO3/c1-23(2,3)31-22(26)25-13-7-4-5-8-16-30-21-19(11-10-14-24-21)27-17-18-29-20-12-6-9-15-28-20;13-12-10(4-3-6-14-12)15-8-9-17-11-5-1-2-7-16-11/h10-11,14,20H,4-9,12-13,15-18H2,1-3H3,(H,25,26);3-4,6,11H,1-2,5,7-9H2.
What are the key properties of tert-butyl N-[6-[[3-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]oxy]hexyl]carbamate;2-chloro-3-[2-(oxan-2-yloxy)ethoxy]pyridine?
tert-butyl N-[6-[[3-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]oxy]hexyl]carbamate;2-chloro-3-[2-(oxan-2-yloxy)ethoxy]pyridine has a molecular weight of 696.28 g/mol, XLogP of 7.12, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[3-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]oxy]hexyl]carbamate;2-chloro-3-[2-(oxan-2-yloxy)ethoxy]pyridine is sourced from PubChem (CID 160607731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).