tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate

C18H22N2O3 — CID 176896349

IUPACtert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C18H22N2O3/c1-18(2,3)23-17(21)20-12-13-22-16-6-4-14(5-7-16)15-8-10-19-11-9-15/h4-11H,12-13H2,1-3H3,(H,20,21)
InChIKeyJMQAYVAIBQKAOE-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.65
Rot. Bonds5

About tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate

tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate (PubChem CID 176896349) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
PubChem CID176896349
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Nametert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C18H22N2O3/c1-18(2,3)23-17(21)20-12-13-22-16-6-4-14(5-7-16)15-8-10-19-11-9-15/h4-11H,12-13H2,1-3H3,(H,20,21)
InChIKeyJMQAYVAIBQKAOE-UHFFFAOYSA-N
XLogP3.65
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate
CID 87773813
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] propanoate
CID 54575055
tert-butyl N-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethyl]carbamate
CID 167312771
tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
tert-butyl N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111006689
tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695945

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate (CID 176896349) is tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc(-c2ccncc2)cc1.
What is the InChIKey of tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate?
The InChIKey is JMQAYVAIBQKAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-18(2,3)23-17(21)20-12-13-22-16-6-4-14(5-7-16)15-8-10-19-11-9-15/h4-11H,12-13H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate?
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate has a molecular weight of 314.38 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate is sourced from PubChem (CID 176896349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).