tert-butyl N-[4-[2-ethenylhexa-2,4-dienyl(methyl)amino]-2,3-dimethylbutyl]-N-methylcarbamate

C21H38N2O2 — CID 123701015

IUPACtert-butyl N-[4-[2-ethenylhexa-2,4-dienyl(methyl)amino]-2,3-dimethylbutyl]-N-methylcarbamate
SMILESC=CC(=CC=CC)CN(C)CC(C)C(C)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H38N2O2/c1-10-12-13-19(11-2)16-22(8)14-17(3)18(4)15-23(9)20(24)25-21(5,6)7/h10-13,17-18H,2,14-16H2,1,3-9H3
InChIKeyCENCFTQINHWFJT-UHFFFAOYSA-N
MW350.55 g/mol
LogP4.75
Rot. Bonds9

About tert-butyl N-[4-[2-ethenylhexa-2,4-dienyl(methyl)amino]-2,3-dimethylbutyl]-N-methylcarbamate

tert-butyl N-[4-[2-ethenylhexa-2,4-dienyl(methyl)amino]-2,3-dimethylbutyl]-N-methylcarbamate (PubChem CID 123701015) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is tert-butyl N-[4-[2-ethenylhexa-2,4-dienyl(methyl)amino]-2,3-dimethylbutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-ethenylhexa-2,4-dienyl(methyl)amino]-2,3-dimethylbutyl]-N-methylcarbamate
PubChem CID123701015
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Nametert-butyl N-[4-[2-ethenylhexa-2,4-dienyl(methyl)amino]-2,3-dimethylbutyl]-N-methylcarbamate
SMILESC=CC(=CC=CC)CN(C)CC(C)C(C)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H38N2O2/c1-10-12-13-19(11-2)16-22(8)14-17(3)18(4)15-23(9)20(24)25-21(5,6)7/h10-13,17-18H,2,14-16H2,1,3-9H3
InChIKeyCENCFTQINHWFJT-UHFFFAOYSA-N
XLogP4.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-ethenylhexa-2,4-dienyl(methyl)amino]-2,3-dimethylbutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[2-ethenylhexa-2,4-dienyl(methyl)amino]-2,3-dimethylbutyl]-N-methylcarbamate (CID 123701015) is tert-butyl N-[4-[2-ethenylhexa-2,4-dienyl(methyl)amino]-2,3-dimethylbutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[2-ethenylhexa-2,4-dienyl(methyl)amino]-2,3-dimethylbutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[2-ethenylhexa-2,4-dienyl(methyl)amino]-2,3-dimethylbutyl]-N-methylcarbamate is C=CC(=CC=CC)CN(C)CC(C)C(C)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[2-ethenylhexa-2,4-dienyl(methyl)amino]-2,3-dimethylbutyl]-N-methylcarbamate?
The InChIKey is CENCFTQINHWFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O2/c1-10-12-13-19(11-2)16-22(8)14-17(3)18(4)15-23(9)20(24)25-21(5,6)7/h10-13,17-18H,2,14-16H2,1,3-9H3.
What are the key properties of tert-butyl N-[4-[2-ethenylhexa-2,4-dienyl(methyl)amino]-2,3-dimethylbutyl]-N-methylcarbamate?
tert-butyl N-[4-[2-ethenylhexa-2,4-dienyl(methyl)amino]-2,3-dimethylbutyl]-N-methylcarbamate has a molecular weight of 350.55 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-ethenylhexa-2,4-dienyl(methyl)amino]-2,3-dimethylbutyl]-N-methylcarbamate is sourced from PubChem (CID 123701015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).