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

C21H36N2O3 — CID 169113428

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

Analyze tert-butyl N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethenyl]-N-(2-methylpropyl)carbamate
CID 169112168
methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 102578462
Tert-butyl 4-[[6-(dimethylamino)-7-ethenyl-4a,8a-dihydronaphthalen-2-yl]oxy]-2-methylpyrrolidine-1-carboxylate
CID 90812051
tert-butyl N-(3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate
CID 123141901
Tert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 123988639
tert-butyl 6-[(E)-3-methylpent-2-en-2-yl]-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 130373295
Tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxycyclohepta-1,3,5-trien-1-yl)piperidine-1-carboxylate
CID 139380619
tert-butyl (4E)-4-[(2Z)-3-butan-2-yloxy-2-[2-methoxyethyl(methyl)amino]penta-2,4-dienylidene]azepane-1-carboxylate
CID 144249089
tert-butyl (2Z,9Z)-13-ethyl-10-methyl-16-oxa-6,13-diazatricyclo[10.4.1.03,9]heptadeca-1(17),2,9-triene-6-carboxylate
CID 144249146
tert-butyl N-[1-[3-[2-(dimethylamino)propoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate
CID 169112167
tert-butyl N-[(3E,5E)-5-[2-(dimethylamino)ethoxy]-3-ethylhepta-1,3,5-trien-2-yl]-N-(2-methylpropyl)carbamate
CID 169115091
methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 102578458

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).