tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;4-cyclohexa-1,5-dien-1-yloxy-1-methylpiperidine

C23H42N2O3 — CID 169112484

IUPACtert-butyl N-ethyl-N-(2-methylpropyl)carbamate;4-cyclohexa-1,5-dien-1-yloxy-1-methylpiperidine
SMILESCCN(CC(C)C)C(=O)OC(C)(C)C.CN1CCC(OC2=CCCC=C2)CC1
InChIInChI=1S/C12H19NO.C11H23NO2/c1-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11;1-7-12(8-9(2)3)10(13)14-11(4,5)6/h3,5-6,12H,2,4,7-10H2,1H3;9H,7-8H2,1-6H3
InChIKeyWMOLRSSBXOZWEJ-UHFFFAOYSA-N
MW394.60 g/mol
LogP5.23
Rot. Bonds5

About tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;4-cyclohexa-1,5-dien-1-yloxy-1-methylpiperidine

tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;4-cyclohexa-1,5-dien-1-yloxy-1-methylpiperidine (PubChem CID 169112484) has the molecular formula C23H42N2O3 and a molecular weight of 394.60 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;4-cyclohexa-1,5-dien-1-yloxy-1-methylpiperidine.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-(2-methylpropyl)carbamate;4-cyclohexa-1,5-dien-1-yloxy-1-methylpiperidine
PubChem CID169112484
Molecular FormulaC23H42N2O3
Molecular Weight394.60 g/mol
Exact Mass394.32
IUPAC Nametert-butyl N-ethyl-N-(2-methylpropyl)carbamate;4-cyclohexa-1,5-dien-1-yloxy-1-methylpiperidine
SMILESCCN(CC(C)C)C(=O)OC(C)(C)C.CN1CCC(OC2=CCCC=C2)CC1
InChIInChI=1S/C12H19NO.C11H23NO2/c1-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11;1-7-12(8-9(2)3)10(13)14-11(4,5)6/h3,5-6,12H,2,4,7-10H2,1H3;9H,7-8H2,1-6H3
InChIKeyWMOLRSSBXOZWEJ-UHFFFAOYSA-N
XLogP5.23
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;4-cyclohexa-1,5-dien-1-yloxy-1-methylpiperidine?
The IUPAC name of tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;4-cyclohexa-1,5-dien-1-yloxy-1-methylpiperidine (CID 169112484) is tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;4-cyclohexa-1,5-dien-1-yloxy-1-methylpiperidine.
What is the SMILES notation for tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;4-cyclohexa-1,5-dien-1-yloxy-1-methylpiperidine?
The canonical SMILES for tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;4-cyclohexa-1,5-dien-1-yloxy-1-methylpiperidine is CCN(CC(C)C)C(=O)OC(C)(C)C.CN1CCC(OC2=CCCC=C2)CC1.
What is the InChIKey of tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;4-cyclohexa-1,5-dien-1-yloxy-1-methylpiperidine?
The InChIKey is WMOLRSSBXOZWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO.C11H23NO2/c1-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11;1-7-12(8-9(2)3)10(13)14-11(4,5)6/h3,5-6,12H,2,4,7-10H2,1H3;9H,7-8H2,1-6H3.
What are the key properties of tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;4-cyclohexa-1,5-dien-1-yloxy-1-methylpiperidine?
tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;4-cyclohexa-1,5-dien-1-yloxy-1-methylpiperidine has a molecular weight of 394.60 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;4-cyclohexa-1,5-dien-1-yloxy-1-methylpiperidine is sourced from PubChem (CID 169112484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).