2-[2-[2-[2-[[6-(chloromethyl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl N,N-ditert-butylcarbamate

C23H39ClN2O6 — CID 177055539

IUPAC2-[2-[2-[2-[[6-(chloromethyl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl N,N-ditert-butylcarbamate
SMILESCC(C)(C)N(C(=O)OCCOCCOCCOCCOc1ccc(CCl)nc1)C(C)(C)C
InChIInChI=1S/C23H39ClN2O6/c1-22(2,3)26(23(4,5)6)21(27)32-16-14-30-12-10-28-9-11-29-13-15-31-20-8-7-19(17-24)25-18-20/h7-8,18H,9-17H2,1-6H3
InChIKeyANHAJBQSTRPPOI-UHFFFAOYSA-N
MW475.03 g/mol
LogP4.28
Rot. Bonds14

About 2-[2-[2-[2-[[6-(chloromethyl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl N,N-ditert-butylcarbamate

2-[2-[2-[2-[[6-(chloromethyl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl N,N-ditert-butylcarbamate (PubChem CID 177055539) has the molecular formula C23H39ClN2O6 and a molecular weight of 475.03 g/mol. Its IUPAC name is 2-[2-[2-[2-[[6-(chloromethyl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl N,N-ditert-butylcarbamate.

Molecular Properties

Compound Name2-[2-[2-[2-[[6-(chloromethyl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl N,N-ditert-butylcarbamate
PubChem CID177055539
Molecular FormulaC23H39ClN2O6
Molecular Weight475.03 g/mol
Exact Mass474.25
IUPAC Name2-[2-[2-[2-[[6-(chloromethyl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl N,N-ditert-butylcarbamate
SMILESCC(C)(C)N(C(=O)OCCOCCOCCOCCOc1ccc(CCl)nc1)C(C)(C)C
InChIInChI=1S/C23H39ClN2O6/c1-22(2,3)26(23(4,5)6)21(27)32-16-14-30-12-10-28-9-11-29-13-15-31-20-8-7-19(17-24)25-18-20/h7-8,18H,9-17H2,1-6H3
InChIKeyANHAJBQSTRPPOI-UHFFFAOYSA-N
XLogP4.28
TPSA79.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.03
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]methanol
CID 104564081
2-(chloromethyl)-5-(3-methoxypropoxy)pyridine
CID 79799760
[5-[2-(2-fluoroethoxy)ethoxy]-2-pyridinyl]methyl acetate
CID 122423779
[5-(2-propoxyethoxy)-2-pyridinyl]methanamine
CID 115487193
5-[[6-(chloromethyl)-3-pyridinyl]oxy]-2,2-dimethylpentanenitrile
CID 79800555
2-(chloromethyl)-5-(4-methylpentoxy)pyridine
CID 83159144
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
[5-(2-ethoxyethoxy)-2-pyridinyl]methanol
CID 23467162
2-(chloromethyl)-5-(2-phenylsulfanylethoxy)pyridine
CID 79799835
5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyridine-2-carboximidamide
CID 104562334
3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800497
(5-butoxy-2-pyridinyl)methanamine
CID 79787452

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[6-(chloromethyl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl N,N-ditert-butylcarbamate?
The IUPAC name of 2-[2-[2-[2-[[6-(chloromethyl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl N,N-ditert-butylcarbamate (CID 177055539) is 2-[2-[2-[2-[[6-(chloromethyl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl N,N-ditert-butylcarbamate.
What is the SMILES notation for 2-[2-[2-[2-[[6-(chloromethyl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl N,N-ditert-butylcarbamate?
The canonical SMILES for 2-[2-[2-[2-[[6-(chloromethyl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl N,N-ditert-butylcarbamate is CC(C)(C)N(C(=O)OCCOCCOCCOCCOc1ccc(CCl)nc1)C(C)(C)C.
What is the InChIKey of 2-[2-[2-[2-[[6-(chloromethyl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl N,N-ditert-butylcarbamate?
The InChIKey is ANHAJBQSTRPPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39ClN2O6/c1-22(2,3)26(23(4,5)6)21(27)32-16-14-30-12-10-28-9-11-29-13-15-31-20-8-7-19(17-24)25-18-20/h7-8,18H,9-17H2,1-6H3.
What are the key properties of 2-[2-[2-[2-[[6-(chloromethyl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl N,N-ditert-butylcarbamate?
2-[2-[2-[2-[[6-(chloromethyl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl N,N-ditert-butylcarbamate has a molecular weight of 475.03 g/mol, XLogP of 4.28, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[6-(chloromethyl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl N,N-ditert-butylcarbamate is sourced from PubChem (CID 177055539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).