tert-butyl N-[2-[4-(7-ethoxy-4-methylquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate

C26H32N2O4 — CID 177173321

IUPACtert-butyl N-[2-[4-(7-ethoxy-4-methylquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate
SMILESCCOc1ccc2c(C)cc(-c3ccc(OCCN(C)C(=O)OC(C)(C)C)cc3)nc2c1
InChIInChI=1S/C26H32N2O4/c1-7-30-21-12-13-22-18(2)16-23(27-24(22)17-21)19-8-10-20(11-9-19)31-15-14-28(6)25(29)32-26(3,4)5/h8-13,16-17H,7,14-15H2,1-6H3
InChIKeyDQSYVKRHXIOMCW-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.85
Rot. Bonds7

About tert-butyl N-[2-[4-(7-ethoxy-4-methylquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[4-(7-ethoxy-4-methylquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate (PubChem CID 177173321) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(7-ethoxy-4-methylquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(7-ethoxy-4-methylquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate
PubChem CID177173321
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Nametert-butyl N-[2-[4-(7-ethoxy-4-methylquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate
SMILESCCOc1ccc2c(C)cc(-c3ccc(OCCN(C)C(=O)OC(C)(C)C)cc3)nc2c1
InChIInChI=1S/C26H32N2O4/c1-7-30-21-12-13-22-18(2)16-23(27-24(22)17-21)19-8-10-20(11-9-19)31-15-14-28(6)25(29)32-26(3,4)5/h8-13,16-17H,7,14-15H2,1-6H3
InChIKeyDQSYVKRHXIOMCW-UHFFFAOYSA-N
XLogP5.85
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(7-ethoxy-4-methylquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[4-(7-ethoxy-4-methylquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate (CID 177173321) is tert-butyl N-[2-[4-(7-ethoxy-4-methylquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(7-ethoxy-4-methylquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[4-(7-ethoxy-4-methylquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate is CCOc1ccc2c(C)cc(-c3ccc(OCCN(C)C(=O)OC(C)(C)C)cc3)nc2c1.
What is the InChIKey of tert-butyl N-[2-[4-(7-ethoxy-4-methylquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate?
The InChIKey is DQSYVKRHXIOMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-7-30-21-12-13-22-18(2)16-23(27-24(22)17-21)19-8-10-20(11-9-19)31-15-14-28(6)25(29)32-26(3,4)5/h8-13,16-17H,7,14-15H2,1-6H3.
What are the key properties of tert-butyl N-[2-[4-(7-ethoxy-4-methylquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[4-(7-ethoxy-4-methylquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate has a molecular weight of 436.55 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(7-ethoxy-4-methylquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 177173321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).