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Tert-butyl N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate

C21H36N2O3 — CID 169113428

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate
SMILESC=C(C1=CC(OCCN(C)C)=CCC1)N(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H36N2O3/c1-16(2)15-23(20(24)26-21(4,5)6)17(3)18-10-9-11-19(14-18)25-13-12-22(7)8/h11,14,16H,3,9-10,12-13,15H2,1-2,4-8H3
InChIKeyAIWQLSQYUMJXLB-UHFFFAOYSA-N
MW364.53 g/mol
LogP4.58
Rot. Bonds8

About Tert-butyl N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate

Tert-butyl N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate (PubChem CID 169113428) has the molecular formula C21H36N2O3 and a molecular weight of 364.53 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate.

Molecular Properties

Compound NameTert-butyl N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate
PubChem CID169113428
Molecular FormulaC21H36N2O3
Molecular Weight364.53 g/mol
Exact Mass364.27
IUPAC Nametert-butyl N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate
SMILESC=C(C1=CC(OCCN(C)C)=CCC1)N(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H36N2O3/c1-16(2)15-23(20(24)26-21(4,5)6)17(3)18-10-9-11-19(14-18)25-13-12-22(7)8/h11,14,16H,3,9-10,12-13,15H2,1-2,4-8H3
InChIKeyAIWQLSQYUMJXLB-UHFFFAOYSA-N
XLogP4.58
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate?
The IUPAC name of Tert-butyl N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate (CID 169113428) is tert-butyl N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate.
What is the SMILES notation for Tert-butyl N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate?
The canonical SMILES for Tert-butyl N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate is C=C(C1=CC(OCCN(C)C)=CCC1)N(CC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of Tert-butyl N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate?
The InChIKey is AIWQLSQYUMJXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O3/c1-16(2)15-23(20(24)26-21(4,5)6)17(3)18-10-9-11-19(14-18)25-13-12-22(7)8/h11,14,16H,3,9-10,12-13,15H2,1-2,4-8H3.
What are the key properties of Tert-butyl N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate?
Tert-butyl N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate has a molecular weight of 364.53 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 169113428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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